REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3mo2_1_B DATA FIRST_RESID 976 DATA SEQUENCE ERIVSRDIAR GYERIPIPCV NAVDSEPCPS NYKYVSQNCV TSPMNIDRNI DATA SEQUENCE THLQYCVCID DCSSSNCMCG QLSMRCWYDK DGRLLPEFNM AEPPLIFECN DATA SEQUENCE HACSCWRNCR NRVVQNGLRA RLQLYRTRDM GWGVRSLQDI PPGTFVCEYV DATA SEQUENCE GELISDSEAD VREEDSYLFD LDNKXXEVYC IDARFYGNVS RFINHHCEPN DATA SEQUENCE LVPVRVFMAH QDLRFPRIAF FSTRLIEAGE QLGFDYGERF WDIKGKLFSC DATA SEQUENCE RCGSPKCRHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 976 E HA 0.000 nan 4.350 nan 0.000 0.291 976 E C 0.000 176.613 176.600 0.021 0.000 1.382 976 E CA 0.000 56.408 56.400 0.014 0.000 0.976 976 E CB 0.000 29.707 29.700 0.011 0.000 0.812 977 R N 1.763 122.282 120.500 0.031 0.000 2.248 977 R HA 0.655 5.009 4.340 0.022 0.000 0.337 977 R C 0.211 176.539 176.300 0.045 0.000 1.106 977 R CA -0.378 55.742 56.100 0.034 0.000 0.959 977 R CB -0.855 29.466 30.300 0.035 0.000 1.075 977 R HN 0.692 nan 8.270 nan 0.000 0.480 978 I N 2.976 123.566 120.570 0.033 0.000 2.671 978 I HA -0.065 4.119 4.170 0.022 0.000 0.285 978 I C 1.561 177.697 176.117 0.033 0.000 1.148 978 I CA 0.357 61.676 61.300 0.032 0.000 1.386 978 I CB 1.155 39.164 38.000 0.016 0.000 1.406 978 I HN 0.563 nan 8.210 nan 0.000 0.540 979 V N 2.286 122.226 119.914 0.044 0.000 3.542 979 V HA 0.435 4.568 4.120 0.022 0.000 0.296 979 V C 0.512 176.607 176.094 0.001 0.000 1.364 979 V CA 0.110 62.432 62.300 0.037 0.000 1.118 979 V CB -0.407 31.462 31.823 0.077 0.000 0.972 979 V HN 0.737 nan 8.190 nan 0.000 0.430 980 S N -0.758 114.938 115.700 -0.007 0.000 2.674 980 S HA 0.489 4.972 4.470 0.022 0.000 0.321 980 S C 0.485 175.070 174.600 -0.026 0.000 0.934 980 S CA 0.234 58.417 58.200 -0.028 0.000 0.827 980 S CB 1.233 64.400 63.200 -0.056 0.000 1.041 980 S HN 0.796 nan 8.310 nan 0.000 0.470 981 R N 1.935 122.419 120.500 -0.028 0.000 2.236 981 R HA 0.312 4.665 4.340 0.022 0.000 0.208 981 R C 0.348 176.625 176.300 -0.038 0.000 1.036 981 R CA 1.653 57.737 56.100 -0.026 0.000 1.001 981 R CB -0.546 29.740 30.300 -0.024 0.000 0.896 981 R HN 0.768 nan 8.270 nan 0.000 0.464 982 D N -1.551 118.815 120.400 -0.056 0.000 2.301 982 D HA 0.028 4.681 4.640 0.022 0.000 0.203 982 D C 0.709 176.931 176.300 -0.130 0.000 1.300 982 D CA -0.285 53.666 54.000 -0.082 0.000 0.899 982 D CB 0.269 41.026 40.800 -0.072 0.000 1.597 982 D HN 0.165 nan 8.370 nan 0.000 0.538 983 I N 0.613 121.085 120.570 -0.163 0.000 2.756 983 I HA 0.153 4.337 4.170 0.022 0.000 0.262 983 I C 1.373 177.164 176.117 -0.544 0.000 1.225 983 I CA 0.855 62.023 61.300 -0.220 0.000 1.472 983 I CB 0.077 38.023 38.000 -0.090 0.000 1.094 983 I HN 0.249 nan 8.210 nan 0.000 0.454 984 A N 1.071 123.496 122.820 -0.657 0.000 2.275 984 A HA 0.252 4.585 4.320 0.022 0.000 0.212 984 A C 1.343 178.803 177.584 -0.205 0.000 1.201 984 A CA -0.370 51.110 52.037 -0.928 0.000 0.843 984 A CB -0.405 18.205 19.000 -0.650 0.000 0.873 984 A HN 0.490 nan 8.150 nan 0.000 0.492 985 R N -1.694 118.728 120.500 -0.129 0.000 3.405 985 R HA -0.241 4.112 4.340 0.022 0.000 0.258 985 R C 1.054 177.365 176.300 0.018 0.000 1.030 985 R CA 0.566 56.664 56.100 -0.004 0.000 0.691 985 R CB -2.281 28.063 30.300 0.072 0.000 1.093 985 R HN 1.537 nan 8.270 nan 0.000 0.448 986 G N -2.030 106.753 108.800 -0.028 0.000 2.176 986 G HA2 -0.396 3.577 3.960 0.022 0.000 0.253 986 G HA3 -0.396 3.577 3.960 0.022 0.000 0.253 986 G C 0.421 175.257 174.900 -0.108 0.000 0.979 986 G CA 0.445 45.498 45.100 -0.078 0.000 0.641 986 G HN 0.463 nan 8.290 nan 0.000 0.530 987 Y N 0.940 121.220 120.300 -0.032 0.000 2.337 987 Y HA 0.189 4.752 4.550 0.022 0.000 0.293 987 Y C 1.885 177.809 175.900 0.039 0.000 1.123 987 Y CA 1.323 59.437 58.100 0.022 0.000 1.201 987 Y CB 0.264 38.772 38.460 0.080 0.000 1.011 987 Y HN 0.261 nan 8.280 nan 0.000 0.545 988 E N -0.032 120.266 120.200 0.163 0.000 2.312 988 E HA 0.158 4.521 4.350 0.022 0.000 0.259 988 E C 0.908 177.540 176.600 0.054 0.000 1.122 988 E CA -0.293 56.178 56.400 0.118 0.000 0.922 988 E CB 0.605 30.370 29.700 0.108 0.000 1.109 988 E HN 0.254 nan 8.360 nan 0.000 0.442 989 R N 0.128 120.656 120.500 0.046 0.000 2.148 989 R HA 0.101 4.454 4.340 0.022 0.000 0.227 989 R C 0.438 176.744 176.300 0.010 0.000 1.103 989 R CA 0.853 56.967 56.100 0.023 0.000 0.983 989 R CB -0.027 30.290 30.300 0.029 0.000 0.874 989 R HN 0.363 nan 8.270 nan 0.000 0.451 990 I N 1.021 121.598 120.570 0.011 0.000 2.499 990 I HA 0.284 4.467 4.170 0.022 0.000 0.288 990 I C -2.420 173.695 176.117 -0.004 0.000 1.048 990 I CA -2.954 58.346 61.300 -0.001 0.000 1.062 990 I CB 2.234 40.232 38.000 -0.004 0.000 1.238 990 I HN -0.281 nan 8.210 nan 0.000 0.426 991 P HA 0.108 nan 4.420 nan 0.000 0.269 991 P C -0.717 176.571 177.300 -0.021 0.000 1.205 991 P CA 0.224 63.309 63.100 -0.026 0.000 0.780 991 P CB 0.509 32.192 31.700 -0.028 0.000 0.858 992 I N 2.981 123.529 120.570 -0.036 0.000 2.537 992 I HA 0.263 4.446 4.170 0.022 0.000 0.276 992 I C -2.382 173.719 176.117 -0.026 0.000 1.063 992 I CA -2.486 58.805 61.300 -0.015 0.000 1.144 992 I CB 1.714 39.717 38.000 0.004 0.000 1.252 992 I HN 0.108 nan 8.210 nan 0.000 0.480 993 P HA 0.067 nan 4.420 nan 0.000 0.272 993 P C -0.780 176.521 177.300 0.002 0.000 1.230 993 P CA -0.316 62.779 63.100 -0.009 0.000 0.788 993 P CB 0.836 32.537 31.700 0.003 0.000 0.949 994 C N 3.291 122.589 119.300 -0.002 0.000 2.441 994 C HA 0.743 5.216 4.460 0.022 0.000 0.318 994 C C -0.551 174.485 174.990 0.075 0.000 1.222 994 C CA -0.290 58.734 59.018 0.010 0.000 1.474 994 C CB -0.153 27.531 27.740 -0.094 0.000 2.125 994 C HN 0.512 nan 8.230 nan 0.000 0.479 995 V N 4.043 124.053 119.914 0.161 0.000 3.040 995 V HA 0.775 4.908 4.120 0.022 0.000 0.312 995 V C -1.073 175.165 176.094 0.240 0.000 1.115 995 V CA -0.469 61.928 62.300 0.162 0.000 0.998 995 V CB 2.090 33.981 31.823 0.114 0.000 1.042 995 V HN 0.890 nan 8.190 nan 0.000 0.433 996 N N 1.594 120.390 118.700 0.161 0.000 2.425 996 N HA 0.762 5.515 4.740 0.022 0.000 0.289 996 N C -0.541 174.999 175.510 0.051 0.000 1.074 996 N CA 0.302 53.418 53.050 0.109 0.000 0.905 996 N CB 2.271 40.834 38.487 0.126 0.000 1.586 996 N HN 1.289 nan 8.380 nan 0.000 0.490 997 A N 2.553 125.387 122.820 0.023 0.000 2.543 997 A HA 0.369 4.702 4.320 0.022 0.000 0.279 997 A C 0.039 177.615 177.584 -0.013 0.000 0.917 997 A CA -0.116 51.926 52.037 0.009 0.000 1.036 997 A CB -0.024 18.985 19.000 0.015 0.000 1.227 997 A HN 0.371 nan 8.150 nan 0.000 0.503 998 V N 0.003 119.890 119.914 -0.044 0.000 3.539 998 V HA 0.231 4.364 4.120 0.022 0.000 0.262 998 V C 0.396 176.445 176.094 -0.075 0.000 1.381 998 V CA 1.211 63.470 62.300 -0.068 0.000 1.060 998 V CB 0.483 32.237 31.823 -0.114 0.000 0.842 998 V HN 0.817 nan 8.190 nan 0.000 0.445 999 D N -2.324 118.031 120.400 -0.075 0.000 3.805 999 D HA 0.081 4.734 4.640 0.022 0.000 0.358 999 D C 0.990 177.274 176.300 -0.027 0.000 1.539 999 D CA 0.422 54.388 54.000 -0.056 0.000 0.948 999 D CB 0.178 40.930 40.800 -0.080 0.000 1.486 999 D HN -0.059 nan 8.370 nan 0.000 0.594 1000 S N -1.038 114.654 115.700 -0.013 0.000 2.341 1000 S HA 0.052 4.535 4.470 0.022 0.000 0.216 1000 S C 0.719 175.350 174.600 0.051 0.000 1.034 1000 S CA 0.912 59.123 58.200 0.018 0.000 0.964 1000 S CB -0.845 62.366 63.200 0.019 0.000 0.882 1000 S HN 0.662 nan 8.310 nan 0.000 0.469 1001 E N 4.553 124.785 120.200 0.052 0.000 3.666 1001 E HA -0.078 4.285 4.350 0.022 0.000 0.292 1001 E C -2.054 174.696 176.600 0.249 0.000 0.764 1001 E CA -0.083 56.399 56.400 0.136 0.000 1.027 1001 E CB 0.139 29.898 29.700 0.099 0.000 0.873 1001 E HN 0.398 nan 8.360 nan 0.000 0.551 1002 P HA 0.013 nan 4.420 nan 0.000 0.279 1002 P C -0.185 177.240 177.300 0.209 0.000 1.282 1002 P CA -0.708 62.507 63.100 0.191 0.000 0.788 1002 P CB 0.663 32.425 31.700 0.103 0.000 1.139 1003 C N 1.460 120.786 119.300 0.044 0.000 2.590 1003 C HA 0.155 4.628 4.460 0.022 0.000 0.411 1003 C C -1.911 172.957 174.990 -0.204 0.000 1.420 1003 C CA -0.895 58.011 59.018 -0.186 0.000 1.643 1003 C CB -1.772 25.886 27.740 -0.137 0.000 2.528 1003 C HN 0.379 nan 8.230 nan 0.000 0.606 1004 P HA 0.046 nan 4.420 nan 0.000 0.263 1004 P C 0.034 177.361 177.300 0.044 0.000 1.175 1004 P CA 0.777 63.790 63.100 -0.146 0.000 0.761 1004 P CB 0.449 31.996 31.700 -0.254 0.000 0.794 1005 S N -0.041 115.696 115.700 0.062 0.000 3.051 1005 S HA 0.024 4.507 4.470 0.022 0.000 0.250 1005 S C 0.547 175.113 174.600 -0.057 0.000 0.906 1005 S CA -0.584 57.572 58.200 -0.074 0.000 1.234 1005 S CB -0.877 62.279 63.200 -0.072 0.000 1.175 1005 S HN 0.482 nan 8.310 nan 0.000 0.635 1006 N N 1.625 120.377 118.700 0.086 0.000 2.322 1006 N HA 0.164 4.917 4.740 0.022 0.000 0.216 1006 N C -0.077 175.490 175.510 0.096 0.000 1.144 1006 N CA -0.275 52.823 53.050 0.080 0.000 0.830 1006 N CB -0.398 38.156 38.487 0.112 0.000 1.034 1006 N HN 0.804 nan 8.380 nan 0.000 0.484 1007 Y N -2.251 117.992 120.300 -0.096 0.000 2.725 1007 Y HA 0.649 5.213 4.550 0.022 0.000 0.333 1007 Y C -1.352 174.466 175.900 -0.137 0.000 1.242 1007 Y CA -1.600 56.397 58.100 -0.173 0.000 1.059 1007 Y CB 0.672 38.962 38.460 -0.283 0.000 1.306 1007 Y HN -0.186 nan 8.280 nan 0.000 0.454 1008 K N 1.524 121.698 120.400 -0.378 0.000 2.307 1008 K HA 0.347 4.681 4.320 0.022 0.000 0.263 1008 K C -2.071 174.471 176.600 -0.097 0.000 0.973 1008 K CA -0.733 55.354 56.287 -0.333 0.000 0.846 1008 K CB 0.607 32.999 32.500 -0.181 0.000 1.100 1008 K HN 0.740 nan 8.250 nan 0.000 0.438 1009 Y N 5.015 125.173 120.300 -0.236 0.000 2.402 1009 Y HA 0.380 4.943 4.550 0.021 0.000 0.333 1009 Y C -0.472 175.394 175.900 -0.057 0.000 1.076 1009 Y CA -0.094 58.035 58.100 0.048 0.000 1.299 1009 Y CB 0.631 39.115 38.460 0.040 0.000 1.197 1009 Y HN 0.353 nan 8.280 nan 0.000 0.517 1010 V N 2.648 122.406 119.914 -0.261 0.000 2.709 1010 V HA 0.373 4.506 4.120 0.022 0.000 0.308 1010 V C 0.213 176.135 176.094 -0.286 0.000 1.062 1010 V CA -0.158 62.026 62.300 -0.193 0.000 0.901 1010 V CB 1.357 33.111 31.823 -0.115 0.000 1.003 1010 V HN 0.826 nan 8.190 nan 0.000 0.425 1011 S N 2.115 117.759 115.700 -0.095 0.000 2.562 1011 S HA 0.232 4.715 4.470 0.022 0.000 0.221 1011 S C 0.468 175.055 174.600 -0.023 0.000 0.975 1011 S CA 0.060 58.278 58.200 0.030 0.000 0.918 1011 S CB -0.335 62.993 63.200 0.213 0.000 0.772 1011 S HN 0.894 nan 8.310 nan 0.000 0.531 1012 Q N 0.739 120.501 119.800 -0.064 0.000 2.416 1012 Q HA 0.400 4.753 4.340 0.022 0.000 0.281 1012 Q C -1.318 174.631 176.000 -0.084 0.000 1.067 1012 Q CA -1.075 54.696 55.803 -0.054 0.000 0.809 1012 Q CB 1.107 29.832 28.738 -0.021 0.000 1.418 1012 Q HN 0.137 nan 8.270 nan 0.000 0.411 1013 N N 0.761 119.416 118.700 -0.074 0.000 2.329 1013 N HA 0.054 4.807 4.740 0.022 0.000 0.237 1013 N C -0.190 175.257 175.510 -0.105 0.000 1.258 1013 N CA 0.428 53.431 53.050 -0.078 0.000 0.866 1013 N CB 0.278 38.735 38.487 -0.049 0.000 1.102 1013 N HN 0.665 nan 8.380 nan 0.000 0.440 1014 C N -1.264 117.956 119.300 -0.134 0.000 3.154 1014 C HA 0.885 5.359 4.460 0.022 0.000 0.312 1014 C C -0.144 174.737 174.990 -0.182 0.000 1.349 1014 C CA -0.989 57.914 59.018 -0.191 0.000 1.518 1014 C CB 0.922 28.477 27.740 -0.307 0.000 1.934 1014 C HN 0.540 nan 8.230 nan 0.000 0.462 1015 V N -1.142 118.657 119.914 -0.192 0.000 3.040 1015 V HA 0.892 5.025 4.120 0.022 0.000 0.312 1015 V C 0.160 176.164 176.094 -0.151 0.000 1.115 1015 V CA 0.172 62.387 62.300 -0.142 0.000 0.998 1015 V CB 1.534 33.277 31.823 -0.133 0.000 1.042 1015 V HN 1.241 nan 8.190 nan 0.000 0.433 1016 T N -1.242 113.260 114.554 -0.087 0.000 3.331 1016 T HA 0.644 5.007 4.350 0.022 0.000 0.282 1016 T C 0.192 174.875 174.700 -0.028 0.000 1.010 1016 T CA 0.305 62.364 62.100 -0.067 0.000 0.928 1016 T CB -0.863 67.990 68.868 -0.026 0.000 1.154 1016 T HN 1.741 nan 8.240 nan 0.000 0.516 1017 S N -0.530 115.151 115.700 -0.031 0.000 2.656 1017 S HA 0.676 5.159 4.470 0.022 0.000 0.265 1017 S C -3.393 171.193 174.600 -0.024 0.000 1.132 1017 S CA -1.234 56.959 58.200 -0.011 0.000 0.819 1017 S CB 0.091 63.304 63.200 0.022 0.000 1.119 1017 S HN 0.076 nan 8.310 nan 0.000 0.476 1018 P HA 0.623 nan 4.420 nan 0.000 0.272 1018 P C -1.179 176.106 177.300 -0.025 0.000 1.223 1018 P CA -0.239 62.847 63.100 -0.022 0.000 0.784 1018 P CB 0.273 31.971 31.700 -0.004 0.000 0.923 1019 M N 2.778 122.337 119.600 -0.069 0.000 2.134 1019 M HA 0.186 4.679 4.480 0.022 0.000 0.249 1019 M C -0.331 175.885 176.300 -0.140 0.000 0.955 1019 M CA -0.655 54.575 55.300 -0.117 0.000 1.037 1019 M CB 0.458 32.913 32.600 -0.242 0.000 2.110 1019 M HN 0.186 nan 8.290 nan 0.000 0.449 1020 N N 4.751 123.424 118.700 -0.044 0.000 2.780 1020 N HA -0.025 4.729 4.740 0.022 0.000 0.250 1020 N C -0.509 174.984 175.510 -0.028 0.000 1.409 1020 N CA 0.254 53.293 53.050 -0.018 0.000 0.965 1020 N CB -0.778 37.736 38.487 0.045 0.000 1.314 1020 N HN 0.808 nan 8.380 nan 0.000 0.526 1021 I N 0.564 121.023 120.570 -0.185 0.000 2.742 1021 I HA -0.128 4.055 4.170 0.022 0.000 0.287 1021 I C 0.661 176.714 176.117 -0.108 0.000 1.186 1021 I CA 0.025 61.183 61.300 -0.236 0.000 1.417 1021 I CB 0.002 37.664 38.000 -0.562 0.000 1.377 1021 I HN 0.095 nan 8.210 nan 0.000 0.556 1022 D N 7.428 127.824 120.400 -0.007 0.000 2.363 1022 D HA 0.018 4.671 4.640 0.022 0.000 0.263 1022 D C 0.477 176.793 176.300 0.027 0.000 1.258 1022 D CA 0.323 54.349 54.000 0.043 0.000 0.907 1022 D CB 0.455 41.344 40.800 0.147 0.000 1.107 1022 D HN 0.394 nan 8.370 nan 0.000 0.495 1023 R N 2.919 123.419 120.500 0.000 0.000 2.652 1023 R HA 0.117 4.470 4.340 0.022 0.000 0.372 1023 R C 0.186 176.489 176.300 0.005 0.000 1.104 1023 R CA -0.572 55.548 56.100 0.033 0.000 1.072 1023 R CB 0.135 30.442 30.300 0.011 0.000 1.367 1023 R HN 0.287 nan 8.270 nan 0.000 0.577 1024 N N 2.090 120.745 118.700 -0.075 0.000 2.406 1024 N HA -0.035 4.719 4.740 0.022 0.000 0.265 1024 N C 1.026 176.477 175.510 -0.098 0.000 1.203 1024 N CA 0.199 53.124 53.050 -0.208 0.000 0.945 1024 N CB 0.639 38.722 38.487 -0.674 0.000 1.165 1024 N HN 0.283 nan 8.380 nan 0.000 0.485 1025 I N 3.154 123.705 120.570 -0.031 0.000 2.399 1025 I HA -0.317 3.866 4.170 0.022 0.000 0.254 1025 I C 1.811 177.928 176.117 -0.001 0.000 1.146 1025 I CA 1.534 62.834 61.300 0.000 0.000 1.412 1025 I CB 0.031 38.037 38.000 0.010 0.000 1.076 1025 I HN 0.673 nan 8.210 nan 0.000 0.432 1026 T N -3.763 110.789 114.554 -0.005 0.000 3.085 1026 T HA -0.137 4.227 4.350 0.022 0.000 0.263 1026 T C 1.457 176.295 174.700 0.230 0.000 1.127 1026 T CA 1.009 63.161 62.100 0.087 0.000 1.103 1026 T CB -0.723 68.191 68.868 0.077 0.000 0.921 1026 T HN 0.555 nan 8.240 nan 0.000 0.510 1027 H N -0.105 118.997 119.070 0.053 0.000 2.539 1027 H HA 0.380 4.949 4.556 0.022 0.000 0.267 1027 H C 0.215 175.582 175.328 0.064 0.000 0.982 1027 H CA -0.585 55.494 56.048 0.052 0.000 1.146 1027 H CB 0.199 29.989 29.762 0.048 0.000 1.382 1027 H HN 0.287 nan 8.280 nan 0.000 0.577 1028 L N 2.402 123.743 121.223 0.197 0.000 2.331 1028 L HA 0.083 4.436 4.340 0.022 0.000 0.278 1028 L C 0.224 177.223 176.870 0.214 0.000 1.106 1028 L CA -0.139 54.799 54.840 0.163 0.000 0.824 1028 L CB 1.093 43.199 42.059 0.078 0.000 1.142 1028 L HN 0.209 nan 8.230 nan 0.000 0.443 1029 Q N 3.547 123.416 119.800 0.115 0.000 2.259 1029 Q HA 0.418 4.772 4.340 0.022 0.000 0.246 1029 Q C -1.340 174.731 176.000 0.118 0.000 0.920 1029 Q CA -0.313 55.498 55.803 0.014 0.000 0.895 1029 Q CB 1.991 30.654 28.738 -0.126 0.000 1.220 1029 Q HN 0.524 nan 8.270 nan 0.000 0.439 1030 Y N -2.261 118.010 120.300 -0.048 0.000 2.689 1030 Y HA 0.556 5.119 4.550 0.021 0.000 0.333 1030 Y C -0.790 175.095 175.900 -0.024 0.000 1.208 1030 Y CA -1.645 56.436 58.100 -0.032 0.000 1.055 1030 Y CB 0.376 38.813 38.460 -0.038 0.000 1.304 1030 Y HN 0.763 nan 8.280 nan 0.000 0.455 1031 C N 0.739 120.133 119.300 0.157 0.000 2.358 1031 C HA 0.843 5.316 4.460 0.022 0.000 0.354 1031 C C 0.784 175.879 174.990 0.175 0.000 1.183 1031 C CA -0.045 59.017 59.018 0.073 0.000 2.150 1031 C CB 0.874 28.657 27.740 0.072 0.000 2.361 1031 C HN 1.332 nan 8.230 nan 0.000 0.535 1032 V N -0.694 119.276 119.914 0.094 0.000 2.854 1032 V HA 0.308 4.441 4.120 0.022 0.000 0.366 1032 V C 0.414 176.559 176.094 0.086 0.000 1.322 1032 V CA -0.339 62.033 62.300 0.120 0.000 1.243 1032 V CB -1.876 30.001 31.823 0.090 0.000 1.337 1032 V HN 0.998 nan 8.190 nan 0.000 0.585 1033 C N 0.241 119.592 119.300 0.086 0.000 2.689 1033 C HA 0.625 5.099 4.460 0.022 0.000 0.409 1033 C C 1.859 176.906 174.990 0.095 0.000 1.293 1033 C CA 0.860 59.922 59.018 0.074 0.000 2.136 1033 C CB 0.548 28.331 27.740 0.072 0.000 2.719 1033 C HN 0.787 nan 8.230 nan 0.000 0.644 1034 I N 1.087 121.703 120.570 0.077 0.000 4.154 1034 I HA 0.183 4.366 4.170 0.022 0.000 0.334 1034 I C 0.863 177.015 176.117 0.058 0.000 1.371 1034 I CA 0.254 61.606 61.300 0.087 0.000 1.110 1034 I CB -0.822 37.217 38.000 0.065 0.000 1.085 1034 I HN 0.891 nan 8.210 nan 0.000 0.398 1035 D N 0.092 120.520 120.400 0.046 0.000 2.509 1035 D HA 0.164 4.817 4.640 0.022 0.000 0.275 1035 D C 0.121 176.441 176.300 0.035 0.000 1.189 1035 D CA 0.585 54.597 54.000 0.020 0.000 1.098 1035 D CB -0.173 40.635 40.800 0.014 0.000 1.177 1035 D HN 0.312 nan 8.370 nan 0.000 0.599 1036 D N -1.803 118.612 120.400 0.025 0.000 2.336 1036 D HA 0.092 4.745 4.640 0.022 0.000 0.228 1036 D C 0.012 176.349 176.300 0.062 0.000 1.120 1036 D CA -0.676 53.350 54.000 0.043 0.000 0.839 1036 D CB -1.135 39.680 40.800 0.025 0.000 0.932 1036 D HN 0.432 nan 8.370 nan 0.000 0.509 1037 C N 0.252 119.586 119.300 0.058 0.000 4.067 1037 C HA -0.128 4.345 4.460 0.022 0.000 0.305 1037 C C 1.529 176.544 174.990 0.041 0.000 1.305 1037 C CA 0.558 59.611 59.018 0.057 0.000 2.111 1037 C CB -3.012 24.778 27.740 0.083 0.000 1.339 1037 C HN 0.482 nan 8.230 nan 0.000 0.668 1038 S N -1.166 114.548 115.700 0.023 0.000 2.520 1038 S HA 0.110 4.593 4.470 0.022 0.000 0.219 1038 S C 0.870 175.464 174.600 -0.010 0.000 1.028 1038 S CA 0.685 58.890 58.200 0.009 0.000 0.921 1038 S CB 0.401 63.608 63.200 0.011 0.000 0.844 1038 S HN 0.857 nan 8.310 nan 0.000 0.495 1039 S N 2.160 117.856 115.700 -0.007 0.000 2.579 1039 S HA 0.114 4.597 4.470 0.022 0.000 0.275 1039 S C 1.274 175.856 174.600 -0.031 0.000 1.345 1039 S CA -0.037 58.152 58.200 -0.017 0.000 1.031 1039 S CB 0.745 63.939 63.200 -0.009 0.000 0.892 1039 S HN 0.403 nan 8.310 nan 0.000 0.529 1040 S N 3.055 118.730 115.700 -0.041 0.000 2.607 1040 S HA 0.049 4.532 4.470 0.022 0.000 0.224 1040 S C 0.910 175.481 174.600 -0.048 0.000 0.969 1040 S CA 0.245 58.411 58.200 -0.056 0.000 0.927 1040 S CB -0.501 62.662 63.200 -0.061 0.000 0.772 1040 S HN 0.753 nan 8.310 nan 0.000 0.533 1041 N N 0.885 119.564 118.700 -0.036 0.000 2.463 1041 N HA 0.105 4.859 4.740 0.022 0.000 0.181 1041 N C 0.329 175.819 175.510 -0.033 0.000 1.078 1041 N CA 0.130 53.159 53.050 -0.034 0.000 0.902 1041 N CB -0.327 38.146 38.487 -0.023 0.000 0.970 1041 N HN 0.499 nan 8.380 nan 0.000 0.451 1042 C N 1.467 120.752 119.300 -0.026 0.000 2.663 1042 C HA 0.100 4.574 4.460 0.022 0.000 0.398 1042 C C 2.129 177.099 174.990 -0.034 0.000 1.356 1042 C CA -0.593 58.416 59.018 -0.014 0.000 1.629 1042 C CB -1.298 26.443 27.740 0.003 0.000 2.402 1042 C HN 0.406 nan 8.230 nan 0.000 0.598 1043 M N 5.418 124.988 119.600 -0.049 0.000 2.082 1043 M HA -0.095 4.398 4.480 0.022 0.000 0.258 1043 M C 2.061 178.316 176.300 -0.075 0.000 1.069 1043 M CA 2.434 57.682 55.300 -0.086 0.000 1.102 1043 M CB -0.887 31.635 32.600 -0.130 0.000 1.336 1043 M HN 0.806 nan 8.290 nan 0.000 0.404 1044 C N 0.042 119.330 119.300 -0.020 0.000 2.413 1044 C HA -0.055 4.418 4.460 0.022 0.000 0.277 1044 C C 2.733 177.756 174.990 0.055 0.000 1.265 1044 C CA 0.856 59.895 59.018 0.035 0.000 1.752 1044 C CB -2.279 25.526 27.740 0.108 0.000 1.998 1044 C HN 0.794 nan 8.230 nan 0.000 0.489 1045 G N -0.336 108.474 108.800 0.015 0.000 2.403 1045 G HA2 -0.160 3.813 3.960 0.022 0.000 0.216 1045 G HA3 -0.160 3.813 3.960 0.022 0.000 0.216 1045 G C 1.581 176.458 174.900 -0.038 0.000 1.154 1045 G CA 0.396 45.485 45.100 -0.018 0.000 0.784 1045 G HN 0.685 nan 8.290 nan 0.000 0.538 1046 Q N -0.135 119.633 119.800 -0.053 0.000 2.079 1046 Q HA 0.064 4.417 4.340 0.022 0.000 0.200 1046 Q C 2.557 178.529 176.000 -0.046 0.000 0.974 1046 Q CA 0.803 56.569 55.803 -0.062 0.000 0.840 1046 Q CB -0.282 28.409 28.738 -0.078 0.000 0.898 1046 Q HN 0.419 nan 8.270 nan 0.000 0.430 1047 L N 0.331 121.495 121.223 -0.099 0.000 2.191 1047 L HA -0.139 4.214 4.340 0.022 0.000 0.212 1047 L C 1.786 178.731 176.870 0.124 0.000 1.103 1047 L CA 0.764 55.483 54.840 -0.203 0.000 0.769 1047 L CB -0.122 41.517 42.059 -0.699 0.000 0.908 1047 L HN 0.087 nan 8.230 nan 0.000 0.438 1048 S N -1.345 114.509 115.700 0.257 0.000 2.556 1048 S HA 0.217 4.700 4.470 0.022 0.000 0.216 1048 S C 1.198 176.023 174.600 0.374 0.000 0.970 1048 S CA 0.079 58.542 58.200 0.437 0.000 0.912 1048 S CB 0.461 63.915 63.200 0.424 0.000 0.790 1048 S HN 0.354 nan 8.310 nan 0.000 0.504 1049 M N -0.996 118.707 119.600 0.172 0.000 2.906 1049 M HA -0.266 4.227 4.480 0.022 0.000 0.181 1049 M C 0.191 176.422 176.300 -0.116 0.000 0.645 1049 M CA 1.784 57.137 55.300 0.088 0.000 0.691 1049 M CB -0.508 32.249 32.600 0.262 0.000 2.494 1049 M HN 0.600 nan 8.290 nan 0.000 0.276 1050 R N -0.409 119.910 120.500 -0.302 0.000 2.709 1050 R HA 0.592 4.945 4.340 0.022 0.000 0.270 1050 R C -1.059 174.801 176.300 -0.732 0.000 1.038 1050 R CA -0.609 55.160 56.100 -0.552 0.000 0.872 1050 R CB 1.427 31.257 30.300 -0.783 0.000 1.259 1050 R HN 0.291 nan 8.270 nan 0.000 0.473 1051 C N 2.441 121.464 119.300 -0.462 0.000 2.566 1051 C HA 0.384 4.857 4.460 0.022 0.000 0.393 1051 C C 0.081 174.803 174.990 -0.446 0.000 1.309 1051 C CA -0.482 58.334 59.018 -0.335 0.000 1.801 1051 C CB -0.987 26.675 27.740 -0.131 0.000 2.493 1051 C HN 0.869 nan 8.230 nan 0.000 0.575 1052 W N 3.971 125.098 121.300 -0.289 0.000 3.316 1052 W HA 0.294 4.965 4.660 0.018 0.000 0.327 1052 W C -0.085 176.322 176.519 -0.187 0.000 1.232 1052 W CA -0.546 56.671 57.345 -0.213 0.000 1.805 1052 W CB -0.575 28.787 29.460 -0.163 0.000 1.090 1052 W HN 0.583 nan 8.180 nan 0.000 0.654 1053 Y N 2.287 122.669 120.300 0.136 0.000 2.326 1053 Y HA 0.242 4.802 4.550 0.017 0.000 0.337 1053 Y C 0.833 176.776 175.900 0.070 0.000 1.023 1053 Y CA -2.204 55.950 58.100 0.089 0.000 1.143 1053 Y CB 0.151 38.663 38.460 0.087 0.000 1.183 1053 Y HN -0.053 nan 8.280 nan 0.000 0.485 1054 D N 1.047 121.587 120.400 0.233 0.000 2.433 1054 D HA 0.099 4.752 4.640 0.022 0.000 0.255 1054 D C 0.897 177.273 176.300 0.126 0.000 1.226 1054 D CA -0.709 53.377 54.000 0.144 0.000 1.015 1054 D CB 0.652 41.522 40.800 0.116 0.000 1.091 1054 D HN 0.568 nan 8.370 nan 0.000 0.527 1055 K N -0.917 119.535 120.400 0.087 0.000 2.442 1055 K HA -0.140 4.193 4.320 0.022 0.000 0.198 1055 K C -0.047 176.590 176.600 0.061 0.000 1.044 1055 K CA 1.150 57.478 56.287 0.069 0.000 0.948 1055 K CB -0.171 32.359 32.500 0.050 0.000 0.762 1055 K HN 0.279 nan 8.250 nan 0.000 0.472 1056 D N 0.348 120.789 120.400 0.067 0.000 2.369 1056 D HA 0.076 4.729 4.640 0.022 0.000 0.211 1056 D C 0.713 177.044 176.300 0.052 0.000 1.077 1056 D CA 0.718 54.752 54.000 0.055 0.000 0.842 1056 D CB 0.877 41.712 40.800 0.057 0.000 0.947 1056 D HN 0.505 nan 8.370 nan 0.000 0.509 1057 G N 1.866 110.700 108.800 0.057 0.000 2.136 1057 G HA2 -0.308 3.665 3.960 0.022 0.000 0.242 1057 G HA3 -0.308 3.665 3.960 0.022 0.000 0.242 1057 G C 0.279 175.217 174.900 0.063 0.000 0.989 1057 G CA -0.229 44.864 45.100 -0.011 0.000 0.682 1057 G HN 0.259 nan 8.290 nan 0.000 0.522 1058 R N -0.707 119.885 120.500 0.153 0.000 2.598 1058 R HA 0.663 5.016 4.340 0.022 0.000 0.279 1058 R C 0.842 177.277 176.300 0.226 0.000 0.984 1058 R CA -0.930 55.290 56.100 0.200 0.000 0.999 1058 R CB 1.029 31.418 30.300 0.148 0.000 1.114 1058 R HN 0.194 nan 8.270 nan 0.000 0.493 1059 L N 3.620 124.926 121.223 0.139 0.000 2.455 1059 L HA 0.083 4.436 4.340 0.022 0.000 0.272 1059 L C 0.363 177.290 176.870 0.095 0.000 1.174 1059 L CA 0.010 54.838 54.840 -0.019 0.000 0.869 1059 L CB 0.085 41.879 42.059 -0.443 0.000 1.130 1059 L HN 0.386 nan 8.230 nan 0.000 0.474 1060 L N 5.159 126.497 121.223 0.190 0.000 2.483 1060 L HA 0.008 4.361 4.340 0.022 0.000 0.275 1060 L C -1.200 175.806 176.870 0.227 0.000 1.220 1060 L CA -1.207 53.765 54.840 0.219 0.000 0.833 1060 L CB 0.117 42.340 42.059 0.273 0.000 1.102 1060 L HN 0.457 nan 8.230 nan 0.000 0.490 1061 P HA -0.153 nan 4.420 nan 0.000 0.222 1061 P C 0.746 178.152 177.300 0.177 0.000 1.147 1061 P CA 0.891 64.083 63.100 0.153 0.000 0.790 1061 P CB 0.109 31.876 31.700 0.112 0.000 0.780 1062 E N -1.170 119.169 120.200 0.232 0.000 2.489 1062 E HA -0.051 4.312 4.350 0.022 0.000 0.193 1062 E C 0.291 177.066 176.600 0.292 0.000 1.057 1062 E CA -0.307 56.240 56.400 0.245 0.000 0.866 1062 E CB -0.793 29.061 29.700 0.256 0.000 0.916 1062 E HN 0.240 nan 8.360 nan 0.000 0.500 1063 F N 3.512 123.526 119.950 0.108 0.000 2.543 1063 F HA 0.064 4.602 4.527 0.018 0.000 0.375 1063 F C 0.651 176.318 175.800 -0.222 0.000 1.075 1063 F CA -0.578 57.284 58.000 -0.230 0.000 1.225 1063 F CB 0.432 39.267 39.000 -0.276 0.000 1.099 1063 F HN -0.195 nan 8.300 nan 0.000 0.561 1064 N N 6.675 124.869 118.700 -0.843 0.000 2.400 1064 N HA -0.041 4.712 4.740 0.022 0.000 0.267 1064 N C 0.698 175.911 175.510 -0.495 0.000 1.208 1064 N CA 0.131 52.871 53.050 -0.517 0.000 0.951 1064 N CB 0.597 38.805 38.487 -0.464 0.000 1.227 1064 N HN 0.926 nan 8.380 nan 0.000 0.488 1065 M N 3.195 122.714 119.600 -0.135 0.000 2.492 1065 M HA 0.057 4.550 4.480 0.022 0.000 0.262 1065 M C 1.514 177.823 176.300 0.014 0.000 1.090 1065 M CA 0.763 56.082 55.300 0.031 0.000 1.110 1065 M CB 0.284 32.961 32.600 0.128 0.000 1.407 1065 M HN 0.607 nan 8.290 nan 0.000 0.470 1066 A N -0.386 122.415 122.820 -0.032 0.000 2.030 1066 A HA 0.280 4.614 4.320 0.022 0.000 0.215 1066 A C 1.079 178.649 177.584 -0.023 0.000 1.164 1066 A CA 1.199 53.236 52.037 -0.001 0.000 0.697 1066 A CB -0.329 18.671 19.000 0.001 0.000 0.827 1066 A HN 0.461 nan 8.150 nan 0.000 0.457 1067 E N 0.806 120.949 120.200 -0.096 0.000 3.132 1067 E HA 0.523 4.887 4.350 0.022 0.000 0.241 1067 E C -3.125 173.343 176.600 -0.221 0.000 1.196 1067 E CA -1.862 54.475 56.400 -0.105 0.000 0.869 1067 E CB -0.104 29.546 29.700 -0.084 0.000 1.387 1067 E HN 0.274 nan 8.360 nan 0.000 0.393 1068 P HA 0.180 nan 4.420 nan 0.000 0.264 1068 P C -2.205 174.941 177.300 -0.257 0.000 1.193 1068 P CA -0.574 62.326 63.100 -0.332 0.000 0.763 1068 P CB 0.710 32.385 31.700 -0.041 0.000 0.810 1069 P HA 0.201 nan 4.420 nan 0.000 0.281 1069 P C -0.432 176.867 177.300 -0.002 0.000 1.249 1069 P CA -0.380 62.632 63.100 -0.146 0.000 0.810 1069 P CB 0.963 32.564 31.700 -0.166 0.000 1.008 1070 L N 2.099 123.383 121.223 0.102 0.000 2.485 1070 L HA 0.198 4.552 4.340 0.022 0.000 0.275 1070 L C 0.765 177.722 176.870 0.145 0.000 1.207 1070 L CA 0.191 55.098 54.840 0.111 0.000 0.855 1070 L CB -0.246 41.952 42.059 0.230 0.000 1.114 1070 L HN 0.275 nan 8.230 nan 0.000 0.485 1071 I N 2.814 123.386 120.570 0.003 0.000 2.433 1071 I HA 0.307 4.490 4.170 0.022 0.000 0.292 1071 I C -0.820 175.281 176.117 -0.027 0.000 1.001 1071 I CA -0.296 61.060 61.300 0.094 0.000 1.119 1071 I CB 1.648 39.684 38.000 0.060 0.000 1.289 1071 I HN 0.326 nan 8.210 nan 0.000 0.438 1072 F N 4.631 124.716 119.950 0.226 0.000 2.375 1072 F HA 0.374 4.913 4.527 0.020 0.000 0.361 1072 F C 0.598 176.499 175.800 0.170 0.000 1.117 1072 F CA -0.587 57.548 58.000 0.225 0.000 1.037 1072 F CB 1.065 40.169 39.000 0.173 0.000 1.192 1072 F HN 0.394 nan 8.300 nan 0.000 0.452 1073 E N 1.575 121.946 120.200 0.285 0.000 2.318 1073 E HA 0.289 4.652 4.350 0.022 0.000 0.265 1073 E C -0.513 176.219 176.600 0.221 0.000 1.069 1073 E CA -0.757 55.790 56.400 0.246 0.000 0.893 1073 E CB 1.214 31.028 29.700 0.190 0.000 1.076 1073 E HN 0.524 nan 8.360 nan 0.000 0.414 1074 C N 2.240 121.653 119.300 0.188 0.000 2.703 1074 C HA 0.085 4.558 4.460 0.022 0.000 0.411 1074 C C 0.623 175.695 174.990 0.137 0.000 1.290 1074 C CA -0.272 58.840 59.018 0.157 0.000 2.054 1074 C CB -1.038 26.787 27.740 0.142 0.000 2.732 1074 C HN 0.791 nan 8.230 nan 0.000 0.650 1075 N N -0.030 118.736 118.700 0.109 0.000 3.038 1075 N HA 0.339 5.092 4.740 0.022 0.000 0.307 1075 N C 0.610 176.142 175.510 0.036 0.000 1.441 1075 N CA -0.725 52.380 53.050 0.093 0.000 0.772 1075 N CB 0.187 38.703 38.487 0.048 0.000 1.651 1075 N HN 0.745 nan 8.380 nan 0.000 0.593 1076 H N -2.071 117.000 119.070 0.001 0.000 2.518 1076 H HA 0.107 4.676 4.556 0.022 0.000 0.289 1076 H C 1.127 176.399 175.328 -0.092 0.000 1.051 1076 H CA 1.308 57.330 56.048 -0.043 0.000 1.280 1076 H CB -0.530 29.206 29.762 -0.044 0.000 1.380 1076 H HN 0.647 nan 8.280 nan 0.000 0.566 1077 A N 1.441 123.981 122.820 -0.466 0.000 1.970 1077 A HA 0.048 4.381 4.320 0.022 0.000 0.216 1077 A C 1.507 178.822 177.584 -0.449 0.000 1.170 1077 A CA 0.253 51.976 52.037 -0.524 0.000 0.645 1077 A CB -0.530 18.087 19.000 -0.639 0.000 0.816 1077 A HN 0.472 nan 8.150 nan 0.000 0.447 1078 C N 0.815 120.026 119.300 -0.148 0.000 2.702 1078 C HA 0.246 4.719 4.460 0.022 0.000 0.411 1078 C C 2.269 177.265 174.990 0.010 0.000 1.286 1078 C CA 0.575 59.621 59.018 0.048 0.000 1.979 1078 C CB 0.378 28.184 27.740 0.110 0.000 2.728 1078 C HN 0.679 nan 8.230 nan 0.000 0.652 1079 S N -0.165 115.587 115.700 0.087 0.000 2.575 1079 S HA 0.027 4.510 4.470 0.022 0.000 0.215 1079 S C 0.650 175.313 174.600 0.105 0.000 0.966 1079 S CA 0.051 58.292 58.200 0.068 0.000 0.911 1079 S CB -0.771 62.490 63.200 0.101 0.000 0.780 1079 S HN 0.931 nan 8.310 nan 0.000 0.514 1080 C N -0.375 119.003 119.300 0.130 0.000 2.553 1080 C HA 0.689 5.162 4.460 0.022 0.000 0.345 1080 C C 0.499 175.618 174.990 0.215 0.000 1.369 1080 C CA -1.569 57.572 59.018 0.204 0.000 2.447 1080 C CB -1.130 26.715 27.740 0.174 0.000 2.358 1080 C HN 0.550 nan 8.230 nan 0.000 0.676 1081 W N 0.152 121.474 121.300 0.038 0.000 2.237 1081 W HA 0.517 5.191 4.660 0.023 0.000 0.335 1081 W C 1.707 178.249 176.519 0.038 0.000 1.230 1081 W CA -0.235 57.130 57.345 0.033 0.000 1.253 1081 W CB 0.312 29.789 29.460 0.028 0.000 1.129 1081 W HN 0.746 nan 8.180 nan 0.000 0.590 1082 R N 2.170 122.766 120.500 0.159 0.000 2.303 1082 R HA -0.161 4.192 4.340 0.022 0.000 0.225 1082 R C 0.944 177.334 176.300 0.149 0.000 1.114 1082 R CA 1.613 57.779 56.100 0.109 0.000 1.007 1082 R CB -0.744 29.581 30.300 0.043 0.000 0.861 1082 R HN 0.503 nan 8.270 nan 0.000 0.471 1083 N N -0.555 118.277 118.700 0.220 0.000 2.338 1083 N HA 0.002 4.756 4.740 0.022 0.000 0.251 1083 N C -0.045 175.549 175.510 0.140 0.000 1.199 1083 N CA 0.039 53.185 53.050 0.159 0.000 0.879 1083 N CB -0.949 37.632 38.487 0.156 0.000 1.159 1083 N HN 0.258 nan 8.380 nan 0.000 0.514 1084 C N -0.085 119.309 119.300 0.157 0.000 2.639 1084 C HA 0.350 4.823 4.460 0.022 0.000 0.360 1084 C C 2.179 177.240 174.990 0.118 0.000 1.351 1084 C CA -0.682 58.417 59.018 0.135 0.000 2.408 1084 C CB 0.899 28.729 27.740 0.149 0.000 2.517 1084 C HN 0.580 nan 8.230 nan 0.000 0.696 1085 R N 1.014 121.584 120.500 0.116 0.000 2.096 1085 R HA -0.141 4.212 4.340 0.022 0.000 0.235 1085 R C 1.063 177.493 176.300 0.217 0.000 1.127 1085 R CA 2.086 58.269 56.100 0.139 0.000 0.968 1085 R CB -0.526 29.848 30.300 0.123 0.000 0.861 1085 R HN 0.864 nan 8.270 nan 0.000 0.440 1086 N N 1.011 119.843 118.700 0.218 0.000 2.878 1086 N HA 0.012 4.765 4.740 0.022 0.000 0.282 1086 N C -1.211 174.466 175.510 0.279 0.000 1.284 1086 N CA 0.127 53.362 53.050 0.308 0.000 1.053 1086 N CB 0.022 38.636 38.487 0.213 0.000 1.382 1086 N HN 0.153 nan 8.380 nan 0.000 0.529 1087 R N -0.409 120.198 120.500 0.179 0.000 2.569 1087 R HA 0.324 4.678 4.340 0.022 0.000 0.293 1087 R C -0.530 175.706 176.300 -0.107 0.000 1.186 1087 R CA -0.448 55.691 56.100 0.064 0.000 0.956 1087 R CB 1.406 31.746 30.300 0.066 0.000 1.196 1087 R HN -0.016 nan 8.270 nan 0.000 0.444 1088 V N 1.138 120.908 119.914 -0.241 0.000 3.658 1088 V HA -0.017 4.116 4.120 0.022 0.000 0.197 1088 V C 1.653 177.525 176.094 -0.371 0.000 1.295 1088 V CA 0.238 62.311 62.300 -0.378 0.000 1.298 1088 V CB 0.306 31.655 31.823 -0.790 0.000 1.347 1088 V HN 0.465 nan 8.190 nan 0.000 0.548 1089 V N 2.247 121.838 119.914 -0.539 0.000 2.324 1089 V HA -0.335 3.798 4.120 0.022 0.000 0.250 1089 V C 2.527 178.373 176.094 -0.414 0.000 1.060 1089 V CA 2.681 64.443 62.300 -0.897 0.000 1.042 1089 V CB -1.157 30.259 31.823 -0.678 0.000 0.650 1089 V HN 0.859 nan 8.190 nan 0.000 0.450 1090 Q N 0.085 119.764 119.800 -0.201 0.000 2.541 1090 Q HA -0.131 4.222 4.340 0.022 0.000 0.215 1090 Q C 1.244 177.222 176.000 -0.038 0.000 0.977 1090 Q CA 1.263 57.015 55.803 -0.085 0.000 0.934 1090 Q CB -0.426 28.294 28.738 -0.029 0.000 0.988 1090 Q HN 0.586 nan 8.270 nan 0.000 0.521 1091 N N 0.722 119.397 118.700 -0.042 0.000 2.336 1091 N HA 0.135 4.888 4.740 0.022 0.000 0.189 1091 N C 0.552 176.109 175.510 0.079 0.000 1.113 1091 N CA 1.000 54.061 53.050 0.018 0.000 0.858 1091 N CB 0.868 39.363 38.487 0.013 0.000 0.970 1091 N HN 0.451 nan 8.380 nan 0.000 0.471 1092 G N 1.124 110.007 108.800 0.138 0.000 2.796 1092 G HA2 -0.289 3.684 3.960 0.022 0.000 0.226 1092 G HA3 -0.289 3.684 3.960 0.022 0.000 0.226 1092 G C -0.452 174.597 174.900 0.249 0.000 1.381 1092 G CA -0.605 44.631 45.100 0.226 0.000 0.867 1092 G HN 0.274 nan 8.290 nan 0.000 0.552 1093 L N 0.433 121.730 121.223 0.124 0.000 2.640 1093 L HA 0.297 4.650 4.340 0.022 0.000 0.280 1093 L C 1.734 178.604 176.870 0.000 0.000 1.229 1093 L CA 1.516 56.351 54.840 -0.008 0.000 0.919 1093 L CB 0.240 42.300 42.059 0.002 0.000 1.168 1093 L HN 0.653 nan 8.230 nan 0.000 0.496 1094 R N 3.381 123.851 120.500 -0.049 0.000 2.549 1094 R HA 0.434 4.787 4.340 0.022 0.000 0.399 1094 R C -0.639 175.637 176.300 -0.039 0.000 0.964 1094 R CA 0.087 56.175 56.100 -0.019 0.000 1.173 1094 R CB 0.701 31.010 30.300 0.016 0.000 1.535 1094 R HN 0.643 nan 8.270 nan 0.000 0.551 1095 A N 1.226 124.005 122.820 -0.069 0.000 2.386 1095 A HA 0.586 4.919 4.320 0.022 0.000 0.311 1095 A C -0.606 176.952 177.584 -0.042 0.000 1.068 1095 A CA -0.740 51.262 52.037 -0.058 0.000 0.743 1095 A CB 1.102 20.051 19.000 -0.086 0.000 1.258 1095 A HN 0.144 nan 8.150 nan 0.000 0.429 1096 R N 1.575 122.059 120.500 -0.026 0.000 2.242 1096 R HA 0.461 4.814 4.340 0.022 0.000 0.334 1096 R C -0.714 175.579 176.300 -0.011 0.000 1.071 1096 R CA 0.166 56.256 56.100 -0.016 0.000 0.922 1096 R CB 0.142 30.435 30.300 -0.012 0.000 1.023 1096 R HN 0.617 nan 8.270 nan 0.000 0.458 1097 L N 1.599 122.822 121.223 -0.001 0.000 2.298 1097 L HA 0.553 4.906 4.340 0.022 0.000 0.268 1097 L C -0.182 176.710 176.870 0.036 0.000 1.010 1097 L CA -1.040 53.811 54.840 0.019 0.000 0.812 1097 L CB 1.665 43.739 42.059 0.025 0.000 1.331 1097 L HN 0.503 nan 8.230 nan 0.000 0.450 1098 Q N 1.093 120.936 119.800 0.071 0.000 2.320 1098 Q HA 0.400 4.754 4.340 0.022 0.000 0.272 1098 Q C -1.987 174.114 176.000 0.167 0.000 1.023 1098 Q CA -0.774 55.085 55.803 0.092 0.000 0.855 1098 Q CB 2.984 31.766 28.738 0.073 0.000 1.367 1098 Q HN 0.468 nan 8.270 nan 0.000 0.406 1099 L N 5.046 126.337 121.223 0.114 0.000 2.292 1099 L HA 0.557 4.910 4.340 0.022 0.000 0.284 1099 L C -1.506 175.512 176.870 0.247 0.000 1.065 1099 L CA 0.008 54.891 54.840 0.071 0.000 0.806 1099 L CB 0.585 42.536 42.059 -0.180 0.000 1.175 1099 L HN 0.621 nan 8.230 nan 0.000 0.431 1100 Y N 2.432 122.841 120.300 0.182 0.000 2.597 1100 Y HA 0.716 5.279 4.550 0.022 0.000 0.340 1100 Y C -0.876 175.147 175.900 0.205 0.000 1.097 1100 Y CA -1.554 56.677 58.100 0.218 0.000 1.037 1100 Y CB 0.880 39.391 38.460 0.086 0.000 1.305 1100 Y HN 0.599 nan 8.280 nan 0.000 0.463 1101 R N 2.327 122.811 120.500 -0.027 0.000 2.216 1101 R HA 0.371 4.724 4.340 0.022 0.000 0.332 1101 R C -0.428 175.721 176.300 -0.252 0.000 1.056 1101 R CA 0.069 55.849 56.100 -0.533 0.000 0.901 1101 R CB 0.240 30.172 30.300 -0.613 0.000 1.039 1101 R HN 0.924 nan 8.270 nan 0.000 0.456 1102 T N 0.739 115.058 114.554 -0.390 0.000 2.882 1102 T HA 0.278 4.641 4.350 0.022 0.000 0.287 1102 T C 1.642 176.275 174.700 -0.112 0.000 1.014 1102 T CA -0.039 61.967 62.100 -0.157 0.000 1.049 1102 T CB 1.295 70.043 68.868 -0.199 0.000 1.001 1102 T HN 0.680 nan 8.240 nan 0.000 0.525 1103 R N 1.070 121.556 120.500 -0.024 0.000 2.117 1103 R HA -0.129 4.224 4.340 0.022 0.000 0.243 1103 R C 1.621 177.879 176.300 -0.071 0.000 1.143 1103 R CA 2.265 58.342 56.100 -0.038 0.000 0.968 1103 R CB -1.800 28.496 30.300 -0.008 0.000 0.863 1103 R HN 0.908 nan 8.270 nan 0.000 0.444 1104 D N -0.278 120.073 120.400 -0.082 0.000 2.371 1104 D HA 0.017 4.670 4.640 0.022 0.000 0.234 1104 D C 0.231 176.454 176.300 -0.128 0.000 1.049 1104 D CA 0.678 54.623 54.000 -0.091 0.000 0.907 1104 D CB -0.079 40.670 40.800 -0.084 0.000 0.891 1104 D HN 0.535 nan 8.370 nan 0.000 0.531 1105 M N -0.566 118.929 119.600 -0.175 0.000 2.620 1105 M HA -0.154 4.339 4.480 0.022 0.000 0.208 1105 M C 0.505 176.616 176.300 -0.314 0.000 0.468 1105 M CA 0.357 55.512 55.300 -0.241 0.000 0.603 1105 M CB -1.519 30.983 32.600 -0.163 0.000 2.246 1105 M HN 0.109 nan 8.290 nan 0.000 0.753 1106 G N -0.905 107.691 108.800 -0.341 0.000 3.013 1106 G HA2 0.722 4.695 3.960 0.022 0.000 0.278 1106 G HA3 0.722 4.695 3.960 0.022 0.000 0.278 1106 G C -1.580 173.024 174.900 -0.494 0.000 1.353 1106 G CA -0.666 44.248 45.100 -0.311 0.000 1.043 1106 G HN 0.343 nan 8.290 nan 0.000 0.523 1107 W N -1.261 119.972 121.300 -0.111 0.000 2.639 1107 W HA 0.673 5.346 4.660 0.021 0.000 0.347 1107 W C 0.407 176.776 176.519 -0.250 0.000 1.067 1107 W CA -0.162 57.041 57.345 -0.237 0.000 1.218 1107 W CB 2.546 31.850 29.460 -0.259 0.000 1.393 1107 W HN 0.806 nan 8.180 nan 0.000 0.557 1108 G N -0.022 108.632 108.800 -0.244 0.000 2.708 1108 G HA2 0.683 4.656 3.960 0.022 0.000 0.289 1108 G HA3 0.683 4.656 3.960 0.022 0.000 0.289 1108 G C -2.129 172.695 174.900 -0.126 0.000 1.416 1108 G CA -0.833 44.126 45.100 -0.235 0.000 0.829 1108 G HN 0.305 nan 8.290 nan 0.000 0.480 1109 V N 0.031 120.030 119.914 0.142 0.000 2.680 1109 V HA 0.802 4.935 4.120 0.022 0.000 0.309 1109 V C -0.029 176.275 176.094 0.350 0.000 1.052 1109 V CA -0.869 61.589 62.300 0.263 0.000 0.908 1109 V CB 1.610 33.543 31.823 0.184 0.000 1.001 1109 V HN 1.125 nan 8.190 nan 0.000 0.431 1110 R N 1.678 122.360 120.500 0.304 0.000 2.867 1110 R HA 0.821 5.175 4.340 0.022 0.000 0.268 1110 R C -0.631 175.701 176.300 0.053 0.000 1.014 1110 R CA -0.507 55.674 56.100 0.135 0.000 0.946 1110 R CB 1.885 32.154 30.300 -0.051 0.000 1.208 1110 R HN 0.567 nan 8.270 nan 0.000 0.477 1111 S N 0.525 116.231 115.700 0.011 0.000 2.616 1111 S HA 0.372 4.856 4.470 0.022 0.000 0.277 1111 S C 0.327 174.914 174.600 -0.022 0.000 1.234 1111 S CA -0.919 57.278 58.200 -0.006 0.000 1.028 1111 S CB 0.680 63.873 63.200 -0.012 0.000 0.988 1111 S HN 0.627 nan 8.310 nan 0.000 0.522 1112 L N 2.917 124.129 121.223 -0.019 0.000 2.728 1112 L HA 0.328 4.681 4.340 0.022 0.000 0.238 1112 L C 0.636 177.494 176.870 -0.021 0.000 1.143 1112 L CA -0.204 54.621 54.840 -0.025 0.000 0.937 1112 L CB -0.162 41.886 42.059 -0.019 0.000 1.225 1112 L HN 0.718 nan 8.230 nan 0.000 0.507 1113 Q N -2.417 117.372 119.800 -0.018 0.000 2.687 1113 Q HA 0.407 4.761 4.340 0.022 0.000 0.305 1113 Q C -1.481 174.512 176.000 -0.012 0.000 1.006 1113 Q CA -1.081 54.714 55.803 -0.014 0.000 0.763 1113 Q CB 1.514 30.245 28.738 -0.011 0.000 1.506 1113 Q HN -0.183 nan 8.270 nan 0.000 0.459 1114 D N 0.931 121.327 120.400 -0.006 0.000 2.277 1114 D HA 0.402 5.055 4.640 0.022 0.000 0.249 1114 D C -0.680 175.621 176.300 0.002 0.000 1.134 1114 D CA -0.010 53.988 54.000 -0.002 0.000 0.863 1114 D CB 1.028 41.829 40.800 0.002 0.000 1.143 1114 D HN 0.389 nan 8.370 nan 0.000 0.458 1115 I N 4.484 125.057 120.570 0.004 0.000 2.359 1115 I HA 0.203 4.386 4.170 0.022 0.000 0.284 1115 I C -2.182 173.951 176.117 0.026 0.000 1.018 1115 I CA -2.058 59.248 61.300 0.010 0.000 1.173 1115 I CB 1.602 39.602 38.000 0.000 0.000 1.326 1115 I HN -0.028 nan 8.210 nan 0.000 0.462 1116 P HA 0.083 nan 4.420 nan 0.000 0.270 1116 P C -2.492 174.849 177.300 0.067 0.000 1.227 1116 P CA -0.812 62.317 63.100 0.048 0.000 0.788 1116 P CB -0.185 31.547 31.700 0.052 0.000 0.926 1117 P HA 0.117 nan 4.420 nan 0.000 0.272 1117 P C 0.686 178.059 177.300 0.121 0.000 1.223 1117 P CA 0.804 63.959 63.100 0.092 0.000 0.784 1117 P CB 0.181 31.929 31.700 0.080 0.000 0.923 1118 G N 0.715 109.608 108.800 0.154 0.000 2.153 1118 G HA2 -0.207 3.767 3.960 0.022 0.000 0.252 1118 G HA3 -0.207 3.767 3.960 0.022 0.000 0.252 1118 G C 0.120 175.221 174.900 0.336 0.000 0.994 1118 G CA 0.172 45.383 45.100 0.184 0.000 0.698 1118 G HN 0.594 nan 8.290 nan 0.000 0.521 1119 T N 0.617 115.345 114.554 0.291 0.000 2.882 1119 T HA 0.486 4.849 4.350 0.022 0.000 0.287 1119 T C -0.067 174.731 174.700 0.164 0.000 0.992 1119 T CA -0.384 61.863 62.100 0.244 0.000 1.076 1119 T CB 1.613 70.541 68.868 0.100 0.000 0.961 1119 T HN 0.566 nan 8.240 nan 0.000 0.490 1120 F N 4.071 123.895 119.950 -0.210 0.000 2.471 1120 F HA 0.315 4.854 4.527 0.020 0.000 0.365 1120 F C 0.709 176.300 175.800 -0.349 0.000 1.095 1120 F CA -0.655 56.884 58.000 -0.768 0.000 1.174 1120 F CB -0.078 38.509 39.000 -0.689 0.000 1.105 1120 F HN 0.316 nan 8.300 nan 0.000 0.535 1121 V N 5.109 124.565 119.914 -0.764 0.000 2.341 1121 V HA 0.008 4.141 4.120 0.022 0.000 0.240 1121 V C 0.712 176.274 176.094 -0.887 0.000 1.035 1121 V CA 1.434 63.374 62.300 -0.600 0.000 1.033 1121 V CB -0.115 31.563 31.823 -0.242 0.000 0.678 1121 V HN 0.992 nan 8.190 nan 0.000 0.464 1122 C N -1.899 116.904 119.300 -0.829 0.000 3.275 1122 C HA 0.628 5.101 4.460 0.022 0.000 0.340 1122 C C -0.735 174.254 174.990 -0.002 0.000 1.366 1122 C CA -1.216 57.489 59.018 -0.521 0.000 1.227 1122 C CB 1.297 28.942 27.740 -0.158 0.000 1.512 1122 C HN 0.472 nan 8.230 nan 0.000 0.461 1123 E N -0.226 120.046 120.200 0.120 0.000 2.214 1123 E HA 0.435 4.799 4.350 0.022 0.000 0.274 1123 E C -1.746 174.863 176.600 0.016 0.000 0.977 1123 E CA -0.470 55.983 56.400 0.089 0.000 0.827 1123 E CB 1.253 31.008 29.700 0.092 0.000 1.130 1123 E HN 0.705 nan 8.360 nan 0.000 0.394 1124 Y N 4.299 124.452 120.300 -0.246 0.000 2.556 1124 Y HA 0.286 4.849 4.550 0.021 0.000 0.352 1124 Y C -1.085 174.694 175.900 -0.202 0.000 1.006 1124 Y CA -0.281 57.697 58.100 -0.204 0.000 1.277 1124 Y CB 0.404 38.556 38.460 -0.514 0.000 1.136 1124 Y HN 0.183 nan 8.280 nan 0.000 0.523 1125 V N 5.745 125.437 119.914 -0.369 0.000 2.667 1125 V HA 0.912 5.046 4.120 0.022 0.000 0.308 1125 V C 0.310 176.232 176.094 -0.287 0.000 1.048 1125 V CA 0.130 62.279 62.300 -0.252 0.000 0.928 1125 V CB 1.258 32.952 31.823 -0.214 0.000 1.004 1125 V HN 0.952 nan 8.190 nan 0.000 0.444 1126 G N 2.615 111.341 108.800 -0.123 0.000 2.435 1126 G HA2 0.308 4.281 3.960 0.022 0.000 0.296 1126 G HA3 0.308 4.281 3.960 0.022 0.000 0.296 1126 G C -1.305 173.608 174.900 0.023 0.000 1.240 1126 G CA -0.569 44.502 45.100 -0.050 0.000 0.872 1126 G HN 0.579 nan 8.290 nan 0.000 0.480 1127 E N 0.055 120.317 120.200 0.104 0.000 2.223 1127 E HA 0.377 4.741 4.350 0.022 0.000 0.282 1127 E C -0.811 175.856 176.600 0.112 0.000 1.046 1127 E CA -0.564 55.894 56.400 0.096 0.000 0.857 1127 E CB 0.996 30.834 29.700 0.230 0.000 1.055 1127 E HN 0.284 nan 8.360 nan 0.000 0.409 1128 L N 7.359 128.620 121.223 0.064 0.000 2.313 1128 L HA 0.348 4.702 4.340 0.022 0.000 0.282 1128 L C -0.374 176.601 176.870 0.175 0.000 1.092 1128 L CA 0.173 55.085 54.840 0.120 0.000 0.831 1128 L CB 0.409 42.480 42.059 0.019 0.000 1.159 1128 L HN 0.448 nan 8.230 nan 0.000 0.442 1129 I N 0.815 121.549 120.570 0.273 0.000 3.074 1129 I HA 0.697 4.880 4.170 0.022 0.000 0.310 1129 I C -0.142 176.203 176.117 0.380 0.000 1.153 1129 I CA -0.790 60.681 61.300 0.284 0.000 0.993 1129 I CB 2.178 40.297 38.000 0.199 0.000 1.237 1129 I HN 0.562 nan 8.210 nan 0.000 0.443 1130 S N 1.012 116.867 115.700 0.259 0.000 2.614 1130 S HA 0.124 4.608 4.470 0.022 0.000 0.265 1130 S C 0.637 175.174 174.600 -0.106 0.000 1.303 1130 S CA 0.152 58.325 58.200 -0.044 0.000 1.000 1130 S CB 1.431 64.597 63.200 -0.056 0.000 0.935 1130 S HN 0.842 nan 8.310 nan 0.000 0.551 1131 D N 1.285 121.524 120.400 -0.269 0.000 2.103 1131 D HA -0.136 4.517 4.640 0.022 0.000 0.190 1131 D C 2.008 178.266 176.300 -0.071 0.000 0.997 1131 D CA 2.157 56.068 54.000 -0.148 0.000 0.833 1131 D CB -0.650 40.040 40.800 -0.182 0.000 0.961 1131 D HN 0.566 nan 8.370 nan 0.000 0.447 1132 S N -0.203 115.453 115.700 -0.074 0.000 2.370 1132 S HA -0.218 4.266 4.470 0.022 0.000 0.226 1132 S C 1.757 176.358 174.600 0.002 0.000 1.033 1132 S CA 1.445 59.627 58.200 -0.030 0.000 1.011 1132 S CB -0.385 62.799 63.200 -0.026 0.000 0.852 1132 S HN 0.359 nan 8.310 nan 0.000 0.457 1133 E N 2.063 122.274 120.200 0.019 0.000 2.077 1133 E HA -0.061 4.302 4.350 0.022 0.000 0.193 1133 E C 1.944 178.581 176.600 0.063 0.000 0.989 1133 E CA 1.453 57.885 56.400 0.053 0.000 0.800 1133 E CB -0.573 29.177 29.700 0.083 0.000 0.746 1133 E HN 0.404 nan 8.360 nan 0.000 0.452 1134 A N 0.335 123.190 122.820 0.057 0.000 1.969 1134 A HA -0.147 4.186 4.320 0.022 0.000 0.218 1134 A C 1.999 179.606 177.584 0.038 0.000 1.169 1134 A CA 1.668 53.743 52.037 0.063 0.000 0.635 1134 A CB -0.751 18.285 19.000 0.059 0.000 0.810 1134 A HN 0.381 nan 8.150 nan 0.000 0.445 1135 D N -0.548 119.862 120.400 0.018 0.000 2.350 1135 D HA -0.083 4.570 4.640 0.022 0.000 0.216 1135 D C 1.360 177.668 176.300 0.012 0.000 0.968 1135 D CA 1.448 55.451 54.000 0.005 0.000 0.894 1135 D CB 0.060 40.855 40.800 -0.007 0.000 0.909 1135 D HN 0.390 nan 8.370 nan 0.000 0.520 1136 V N -2.993 116.937 119.914 0.028 0.000 3.380 1136 V HA 0.403 4.537 4.120 0.022 0.000 0.307 1136 V C 0.257 176.382 176.094 0.051 0.000 1.434 1136 V CA -0.601 61.718 62.300 0.032 0.000 1.075 1136 V CB -0.200 31.642 31.823 0.031 0.000 0.954 1136 V HN -0.107 nan 8.190 nan 0.000 0.444 1137 R N 1.066 121.605 120.500 0.065 0.000 2.216 1137 R HA 0.540 4.893 4.340 0.022 0.000 0.332 1137 R C 1.578 177.918 176.300 0.067 0.000 1.056 1137 R CA 0.573 56.729 56.100 0.094 0.000 0.901 1137 R CB 1.411 31.790 30.300 0.131 0.000 1.039 1137 R HN 0.568 nan 8.270 nan 0.000 0.456 1138 E N 3.421 123.662 120.200 0.068 0.000 2.038 1138 E HA -0.227 4.136 4.350 0.022 0.000 0.195 1138 E C 0.717 177.339 176.600 0.037 0.000 1.000 1138 E CA 1.451 57.877 56.400 0.044 0.000 0.803 1138 E CB -0.231 29.499 29.700 0.050 0.000 0.750 1138 E HN 0.733 nan 8.360 nan 0.000 0.448 1139 E N 1.506 121.742 120.200 0.061 0.000 2.029 1139 E HA 0.134 4.498 4.350 0.022 0.000 0.276 1139 E C -0.633 175.993 176.600 0.044 0.000 1.163 1139 E CA 0.285 56.713 56.400 0.047 0.000 0.909 1139 E CB 0.410 30.143 29.700 0.054 0.000 1.046 1139 E HN 0.525 nan 8.360 nan 0.000 0.406 1140 D N 2.477 122.884 120.400 0.010 0.000 2.593 1140 D HA 0.046 4.699 4.640 0.022 0.000 0.241 1140 D C 0.262 176.554 176.300 -0.014 0.000 1.257 1140 D CA -0.219 53.787 54.000 0.009 0.000 0.828 1140 D CB 0.427 41.212 40.800 -0.025 0.000 1.049 1140 D HN 0.201 nan 8.370 nan 0.000 0.490 1141 S N -0.473 115.197 115.700 -0.051 0.000 2.461 1141 S HA -0.034 4.449 4.470 0.022 0.000 0.228 1141 S C 0.480 174.910 174.600 -0.282 0.000 1.005 1141 S CA 0.312 58.422 58.200 -0.150 0.000 0.942 1141 S CB -0.302 62.714 63.200 -0.308 0.000 0.776 1141 S HN 0.377 nan 8.310 nan 0.000 0.514 1142 Y N 1.046 121.368 120.300 0.038 0.000 2.607 1142 Y HA 0.441 5.004 4.550 0.022 0.000 0.266 1142 Y C 0.362 176.355 175.900 0.156 0.000 1.178 1142 Y CA -0.539 57.603 58.100 0.070 0.000 1.226 1142 Y CB -0.165 38.272 38.460 -0.037 0.000 1.144 1142 Y HN 0.083 nan 8.280 nan 0.000 0.528 1143 L N 0.161 121.498 121.223 0.191 0.000 2.418 1143 L HA 0.255 4.609 4.340 0.022 0.000 0.265 1143 L C -0.894 176.041 176.870 0.110 0.000 1.143 1143 L CA -0.269 54.675 54.840 0.172 0.000 0.809 1143 L CB 0.930 43.044 42.059 0.091 0.000 1.124 1143 L HN 0.091 nan 8.230 nan 0.000 0.456 1144 F N 1.152 121.086 119.950 -0.026 0.000 2.617 1144 F HA 0.302 4.842 4.527 0.022 0.000 0.325 1144 F C -0.624 175.144 175.800 -0.055 0.000 1.179 1144 F CA -0.965 56.932 58.000 -0.171 0.000 0.965 1144 F CB 1.262 39.962 39.000 -0.501 0.000 1.232 1144 F HN 0.381 nan 8.300 nan 0.000 0.461 1145 D N 6.710 126.981 120.400 -0.214 0.000 2.351 1145 D HA 0.215 4.869 4.640 0.022 0.000 0.251 1145 D C 1.048 177.410 176.300 0.104 0.000 1.137 1145 D CA 0.068 54.048 54.000 -0.034 0.000 0.879 1145 D CB 1.978 42.713 40.800 -0.108 0.000 1.181 1145 D HN 0.621 nan 8.370 nan 0.000 0.448 1146 L N 0.821 122.152 121.223 0.180 0.000 2.375 1146 L HA 0.098 4.451 4.340 0.022 0.000 0.215 1146 L C 0.499 177.443 176.870 0.122 0.000 1.108 1146 L CA 0.570 55.529 54.840 0.198 0.000 0.830 1146 L CB 0.165 42.346 42.059 0.203 0.000 0.959 1146 L HN 0.298 nan 8.230 nan 0.000 0.457 1147 D N -2.320 118.127 120.400 0.078 0.000 2.837 1147 D HA 0.266 4.919 4.640 0.022 0.000 0.220 1147 D C 0.319 176.630 176.300 0.019 0.000 1.236 1147 D CA 0.277 54.308 54.000 0.052 0.000 0.838 1147 D CB 1.183 42.017 40.800 0.056 0.000 1.647 1147 D HN -0.118 nan 8.370 nan 0.000 0.486 1148 N N 1.254 119.962 118.700 0.013 0.000 2.405 1148 N HA 0.215 4.968 4.740 0.022 0.000 0.175 1148 N C 1.105 176.615 175.510 -0.001 0.000 1.051 1148 N CA 1.057 54.106 53.050 -0.000 0.000 0.899 1148 N CB -0.408 38.081 38.487 0.002 0.000 1.000 1148 N HN 0.658 nan 8.380 nan 0.000 0.451 1153 V N 0.005 119.785 119.914 -0.225 0.000 2.994 1153 V HA 0.770 4.903 4.120 0.022 0.000 0.318 1153 V C -0.797 175.015 176.094 -0.470 0.000 1.085 1153 V CA -0.425 61.767 62.300 -0.180 0.000 0.998 1153 V CB 1.226 33.007 31.823 -0.069 0.000 1.063 1153 V HN 0.404 nan 8.190 nan 0.000 0.447 1154 Y N -0.408 119.886 120.300 -0.011 0.000 2.605 1154 Y HA 0.824 5.387 4.550 0.022 0.000 0.343 1154 Y C 0.158 176.121 175.900 0.106 0.000 1.036 1154 Y CA -0.561 57.580 58.100 0.067 0.000 1.065 1154 Y CB 2.236 40.763 38.460 0.111 0.000 1.288 1154 Y HN 0.943 nan 8.280 nan 0.000 0.481 1155 C N 1.308 120.782 119.300 0.289 0.000 3.044 1155 C HA 0.685 5.158 4.460 0.022 0.000 0.315 1155 C C -0.670 174.486 174.990 0.275 0.000 1.320 1155 C CA -1.120 58.043 59.018 0.242 0.000 1.582 1155 C CB 1.740 29.578 27.740 0.162 0.000 2.039 1155 C HN 0.586 nan 8.230 nan 0.000 0.466 1156 I N 1.816 122.558 120.570 0.285 0.000 2.389 1156 I HA 0.297 4.480 4.170 0.022 0.000 0.288 1156 I C -1.108 175.197 176.117 0.313 0.000 0.999 1156 I CA 0.220 61.693 61.300 0.288 0.000 1.129 1156 I CB 1.338 39.532 38.000 0.323 0.000 1.288 1156 I HN 0.585 nan 8.210 nan 0.000 0.444 1157 D N 5.441 125.990 120.400 0.248 0.000 2.349 1157 D HA 0.468 5.121 4.640 0.022 0.000 0.232 1157 D C 0.199 176.591 176.300 0.153 0.000 1.071 1157 D CA -0.332 53.802 54.000 0.223 0.000 0.832 1157 D CB 2.038 42.962 40.800 0.207 0.000 1.086 1157 D HN 0.615 nan 8.370 nan 0.000 0.504 1158 A N 4.177 127.060 122.820 0.104 0.000 2.460 1158 A HA 0.105 4.439 4.320 0.022 0.000 0.258 1158 A C 1.769 179.086 177.584 -0.445 0.000 1.300 1158 A CA -0.203 51.744 52.037 -0.151 0.000 0.913 1158 A CB -0.045 18.780 19.000 -0.293 0.000 1.031 1158 A HN 0.430 nan 8.150 nan 0.000 0.512 1159 R N 0.004 120.260 120.500 -0.405 0.000 2.062 1159 R HA -0.031 4.322 4.340 0.022 0.000 0.231 1159 R C 0.888 176.702 176.300 -0.811 0.000 1.136 1159 R CA 2.279 57.894 56.100 -0.808 0.000 0.948 1159 R CB -0.694 29.126 30.300 -0.800 0.000 0.845 1159 R HN 0.425 nan 8.270 nan 0.000 0.430 1160 F N -2.007 117.837 119.950 -0.177 0.000 2.374 1160 F HA 0.273 4.813 4.527 0.022 0.000 0.291 1160 F C 0.091 175.608 175.800 -0.472 0.000 1.084 1160 F CA 0.093 57.907 58.000 -0.310 0.000 1.413 1160 F CB 0.025 38.824 39.000 -0.336 0.000 1.099 1160 F HN -0.145 nan 8.300 nan 0.000 0.534 1161 Y N -0.249 120.099 120.300 0.081 0.000 2.338 1161 Y HA 0.654 5.218 4.550 0.022 0.000 0.333 1161 Y C 0.365 176.188 175.900 -0.128 0.000 0.968 1161 Y CA -1.252 56.853 58.100 0.008 0.000 1.123 1161 Y CB 1.654 40.116 38.460 0.003 0.000 1.165 1161 Y HN 0.001 nan 8.280 nan 0.000 0.452 1162 G N 2.142 110.903 108.800 -0.064 0.000 2.550 1162 G HA2 0.390 4.363 3.960 0.022 0.000 0.293 1162 G HA3 0.390 4.363 3.960 0.022 0.000 0.293 1162 G C -1.709 172.866 174.900 -0.542 0.000 1.402 1162 G CA -1.066 43.831 45.100 -0.338 0.000 0.784 1162 G HN 0.557 nan 8.290 nan 0.000 0.482 1163 N N -1.669 116.640 118.700 -0.651 0.000 2.989 1163 N HA 0.383 5.136 4.740 0.022 0.000 0.338 1163 N C 1.350 176.638 175.510 -0.371 0.000 1.369 1163 N CA -0.025 52.507 53.050 -0.864 0.000 0.794 1163 N CB 0.997 39.131 38.487 -0.589 0.000 1.359 1163 N HN 0.795 nan 8.380 nan 0.000 0.609 1164 V N 0.644 120.586 119.914 0.046 0.000 2.439 1164 V HA -0.263 3.870 4.120 0.022 0.000 0.253 1164 V C 1.878 178.036 176.094 0.107 0.000 1.074 1164 V CA 2.729 65.174 62.300 0.242 0.000 1.076 1164 V CB -1.054 30.923 31.823 0.256 0.000 0.664 1164 V HN 0.697 nan 8.190 nan 0.000 0.461 1165 S N 0.414 116.086 115.700 -0.048 0.000 2.442 1165 S HA -0.202 4.281 4.470 0.022 0.000 0.236 1165 S C 1.787 176.353 174.600 -0.057 0.000 1.007 1165 S CA 1.526 59.717 58.200 -0.016 0.000 0.965 1165 S CB -0.487 62.710 63.200 -0.005 0.000 0.773 1165 S HN 0.886 nan 8.310 nan 0.000 0.504 1166 R N 0.245 120.531 120.500 -0.357 0.000 2.293 1166 R HA -0.019 4.335 4.340 0.022 0.000 0.219 1166 R C 0.602 176.792 176.300 -0.184 0.000 1.091 1166 R CA 1.221 57.108 56.100 -0.355 0.000 1.004 1166 R CB -0.545 29.242 30.300 -0.855 0.000 0.865 1166 R HN 0.361 nan 8.270 nan 0.000 0.469 1167 F N 1.111 121.106 119.950 0.074 0.000 2.664 1167 F HA 0.400 4.940 4.527 0.021 0.000 0.303 1167 F C 0.547 176.433 175.800 0.143 0.000 1.092 1167 F CA -0.836 57.231 58.000 0.111 0.000 1.305 1167 F CB 0.376 39.398 39.000 0.036 0.000 1.054 1167 F HN -0.138 nan 8.300 nan 0.000 0.565 1168 I N 1.576 122.348 120.570 0.337 0.000 2.379 1168 I HA 0.067 4.250 4.170 0.022 0.000 0.290 1168 I C 0.139 176.422 176.117 0.277 0.000 1.063 1168 I CA -0.314 61.163 61.300 0.295 0.000 1.351 1168 I CB 0.160 38.335 38.000 0.292 0.000 1.410 1168 I HN 0.018 nan 8.210 nan 0.000 0.505 1169 N N 4.254 123.037 118.700 0.137 0.000 2.424 1169 N HA 0.073 4.826 4.740 0.022 0.000 0.257 1169 N C -0.293 175.066 175.510 -0.252 0.000 1.250 1169 N CA -0.294 52.752 53.050 -0.007 0.000 0.946 1169 N CB 0.513 38.991 38.487 -0.014 0.000 1.175 1169 N HN 0.524 nan 8.380 nan 0.000 0.477 1170 H N 0.108 118.727 119.070 -0.752 0.000 2.582 1170 H HA 0.185 4.755 4.556 0.023 0.000 0.345 1170 H C -0.778 174.363 175.328 -0.312 0.000 1.104 1170 H CA 0.252 55.716 56.048 -0.972 0.000 1.390 1170 H CB 0.430 29.317 29.762 -1.458 0.000 1.461 1170 H HN 0.391 nan 8.280 nan 0.000 0.551 1171 H N 4.218 122.661 119.070 -1.045 0.000 2.947 1171 H HA 0.179 4.749 4.556 0.023 0.000 0.354 1171 H C -0.084 174.837 175.328 -0.678 0.000 1.085 1171 H CA -0.712 54.960 56.048 -0.627 0.000 1.253 1171 H CB 1.334 30.933 29.762 -0.272 0.000 1.757 1171 H HN 0.848 nan 8.280 nan 0.000 0.523 1172 C N 2.087 121.204 119.300 -0.305 0.000 2.456 1172 C HA 0.044 4.517 4.460 0.022 0.000 0.279 1172 C C 0.854 175.911 174.990 0.111 0.000 1.427 1172 C CA 0.431 59.420 59.018 -0.049 0.000 1.778 1172 C CB -0.401 27.316 27.740 -0.038 0.000 1.842 1172 C HN 0.520 nan 8.230 nan 0.000 0.531 1173 E N 0.718 121.135 120.200 0.361 0.000 3.898 1173 E HA 0.199 4.562 4.350 0.022 0.000 0.219 1173 E C -2.481 174.074 176.600 -0.075 0.000 1.207 1173 E CA -1.355 55.138 56.400 0.156 0.000 1.240 1173 E CB 0.301 30.094 29.700 0.155 0.000 1.239 1173 E HN 0.421 nan 8.360 nan 0.000 0.422 1174 P HA -0.001 nan 4.420 nan 0.000 0.266 1174 P C 0.234 177.505 177.300 -0.048 0.000 1.195 1174 P CA -0.015 63.044 63.100 -0.068 0.000 0.768 1174 P CB 0.770 32.527 31.700 0.095 0.000 0.838 1175 N N 2.266 120.924 118.700 -0.071 0.000 2.336 1175 N HA 0.074 4.827 4.740 0.022 0.000 0.189 1175 N C 0.200 175.749 175.510 0.064 0.000 1.113 1175 N CA 0.349 53.389 53.050 -0.016 0.000 0.858 1175 N CB -0.097 38.360 38.487 -0.049 0.000 0.970 1175 N HN 0.340 nan 8.380 nan 0.000 0.471 1176 L N -0.011 121.278 121.223 0.110 0.000 2.354 1176 L HA 0.658 5.011 4.340 0.022 0.000 0.269 1176 L C -1.047 176.014 176.870 0.318 0.000 1.005 1176 L CA -1.290 53.665 54.840 0.191 0.000 0.819 1176 L CB 2.641 44.746 42.059 0.076 0.000 1.311 1176 L HN -0.157 nan 8.230 nan 0.000 0.423 1177 V N 4.181 124.338 119.914 0.406 0.000 2.623 1177 V HA 0.547 4.681 4.120 0.022 0.000 0.304 1177 V C -2.389 173.967 176.094 0.437 0.000 1.054 1177 V CA -1.739 60.807 62.300 0.411 0.000 0.882 1177 V CB 2.927 34.934 31.823 0.307 0.000 1.002 1177 V HN 0.535 nan 8.190 nan 0.000 0.424 1178 P HA 0.330 nan 4.420 nan 0.000 0.280 1178 P C -1.127 176.204 177.300 0.052 0.000 1.244 1178 P CA -0.006 63.064 63.100 -0.050 0.000 0.784 1178 P CB 1.720 33.338 31.700 -0.136 0.000 0.913 1179 V N 4.640 124.552 119.914 -0.003 0.000 2.709 1179 V HA 0.364 4.497 4.120 0.022 0.000 0.308 1179 V C 0.497 176.544 176.094 -0.079 0.000 1.062 1179 V CA -0.926 61.403 62.300 0.049 0.000 0.901 1179 V CB 2.141 34.059 31.823 0.158 0.000 1.003 1179 V HN 0.437 nan 8.190 nan 0.000 0.425 1180 R N 2.340 122.779 120.500 -0.102 0.000 2.248 1180 R HA 0.597 4.950 4.340 0.022 0.000 0.328 1180 R C -0.835 175.229 176.300 -0.393 0.000 1.067 1180 R CA -0.019 55.930 56.100 -0.251 0.000 0.924 1180 R CB 0.963 31.154 30.300 -0.180 0.000 1.013 1180 R HN 0.550 nan 8.270 nan 0.000 0.454 1181 V N 4.235 123.826 119.914 -0.539 0.000 2.769 1181 V HA 0.538 4.671 4.120 0.022 0.000 0.312 1181 V C -0.702 174.875 176.094 -0.862 0.000 1.061 1181 V CA -0.867 61.115 62.300 -0.531 0.000 0.931 1181 V CB 1.749 33.427 31.823 -0.242 0.000 1.010 1181 V HN 0.468 nan 8.190 nan 0.000 0.433 1182 F N 2.720 122.484 119.950 -0.310 0.000 2.507 1182 F HA 0.714 5.254 4.527 0.021 0.000 0.325 1182 F C 0.468 176.185 175.800 -0.138 0.000 1.116 1182 F CA -0.463 57.364 58.000 -0.289 0.000 0.930 1182 F CB 2.035 40.803 39.000 -0.386 0.000 1.146 1182 F HN 0.399 nan 8.300 nan 0.000 0.447 1183 M N 1.187 120.791 119.600 0.007 0.000 3.091 1183 M HA 0.327 4.820 4.480 0.022 0.000 0.175 1183 M C 1.836 178.189 176.300 0.087 0.000 1.971 1183 M CA 0.471 55.800 55.300 0.049 0.000 1.514 1183 M CB -0.354 32.241 32.600 -0.008 0.000 1.093 1183 M HN 0.566 nan 8.290 nan 0.000 0.602 1184 A N 0.218 123.077 122.820 0.064 0.000 2.121 1184 A HA -0.038 4.296 4.320 0.022 0.000 0.218 1184 A C 0.403 178.144 177.584 0.262 0.000 1.154 1184 A CA 1.563 53.719 52.037 0.199 0.000 0.679 1184 A CB -1.088 18.004 19.000 0.152 0.000 0.795 1184 A HN 0.751 nan 8.150 nan 0.000 0.458 1185 H N -4.461 114.742 119.070 0.222 0.000 3.016 1185 H HA 0.677 5.247 4.556 0.023 0.000 0.362 1185 H C -0.860 174.627 175.328 0.265 0.000 1.233 1185 H CA -0.951 55.224 56.048 0.212 0.000 1.124 1185 H CB 0.583 30.450 29.762 0.176 0.000 1.850 1185 H HN 0.005 nan 8.280 nan 0.000 0.549 1186 Q N 0.494 120.542 119.800 0.413 0.000 2.217 1186 Q HA 0.138 4.491 4.340 0.022 0.000 0.340 1186 Q C -0.845 175.242 176.000 0.145 0.000 0.893 1186 Q CA -0.403 55.521 55.803 0.202 0.000 1.142 1186 Q CB 0.809 29.648 28.738 0.168 0.000 1.288 1186 Q HN 0.547 nan 8.270 nan 0.000 0.426 1187 D N 1.448 122.124 120.400 0.459 0.000 2.402 1187 D HA 0.062 4.715 4.640 0.022 0.000 0.235 1187 D C 0.942 177.398 176.300 0.261 0.000 1.226 1187 D CA -0.075 54.087 54.000 0.270 0.000 0.918 1187 D CB 0.718 41.656 40.800 0.231 0.000 1.043 1187 D HN 0.374 nan 8.370 nan 0.000 0.506 1188 L N 3.134 124.387 121.223 0.049 0.000 2.456 1188 L HA -0.184 4.169 4.340 0.022 0.000 0.225 1188 L C 2.208 179.162 176.870 0.141 0.000 1.142 1188 L CA 0.914 55.804 54.840 0.083 0.000 0.796 1188 L CB -0.233 41.835 42.059 0.015 0.000 0.920 1188 L HN 0.254 nan 8.230 nan 0.000 0.446 1189 R N -0.755 119.712 120.500 -0.055 0.000 2.240 1189 R HA 0.027 4.381 4.340 0.022 0.000 0.203 1189 R C -0.046 175.932 176.300 -0.538 0.000 1.011 1189 R CA 0.503 56.393 56.100 -0.350 0.000 1.007 1189 R CB 0.168 30.036 30.300 -0.720 0.000 0.911 1189 R HN 0.149 nan 8.270 nan 0.000 0.468 1190 F N 1.953 122.028 119.950 0.209 0.000 2.471 1190 F HA 0.327 4.867 4.527 0.021 0.000 0.318 1190 F C -2.159 173.807 175.800 0.277 0.000 1.308 1190 F CA -3.165 54.947 58.000 0.188 0.000 1.162 1190 F CB 0.864 39.898 39.000 0.057 0.000 1.383 1190 F HN -0.193 nan 8.300 nan 0.000 0.552 1191 P HA 0.267 nan 4.420 nan 0.000 0.278 1191 P C -0.399 176.771 177.300 -0.216 0.000 1.238 1191 P CA -0.433 62.492 63.100 -0.291 0.000 0.794 1191 P CB 1.348 32.837 31.700 -0.353 0.000 0.955 1192 R N 1.912 122.191 120.500 -0.368 0.000 2.404 1192 R HA 0.468 4.822 4.340 0.022 0.000 0.291 1192 R C 0.039 176.151 176.300 -0.313 0.000 1.025 1192 R CA -0.912 55.041 56.100 -0.246 0.000 0.991 1192 R CB 0.717 30.888 30.300 -0.215 0.000 1.053 1192 R HN 0.434 nan 8.270 nan 0.000 0.479 1193 I N 2.669 123.037 120.570 -0.336 0.000 2.297 1193 I HA 0.262 4.445 4.170 0.022 0.000 0.291 1193 I C 0.333 176.161 176.117 -0.482 0.000 1.033 1193 I CA -0.386 60.615 61.300 -0.499 0.000 1.253 1193 I CB 0.696 38.149 38.000 -0.912 0.000 1.396 1193 I HN 0.631 nan 8.210 nan 0.000 0.476 1194 A N 7.038 129.648 122.820 -0.351 0.000 2.317 1194 A HA 0.776 5.109 4.320 0.022 0.000 0.327 1194 A C -0.957 176.506 177.584 -0.202 0.000 1.178 1194 A CA -0.397 51.546 52.037 -0.157 0.000 0.817 1194 A CB 0.606 19.588 19.000 -0.029 0.000 1.189 1194 A HN 0.413 nan 8.150 nan 0.000 0.489 1195 F N 1.218 121.193 119.950 0.041 0.000 2.420 1195 F HA 0.623 5.163 4.527 0.021 0.000 0.342 1195 F C -0.382 175.352 175.800 -0.111 0.000 1.113 1195 F CA -0.291 57.702 58.000 -0.011 0.000 1.059 1195 F CB 1.228 40.175 39.000 -0.088 0.000 1.128 1195 F HN 0.434 nan 8.300 nan 0.000 0.475 1196 F N 0.728 120.844 119.950 0.277 0.000 2.532 1196 F HA 0.415 4.956 4.527 0.022 0.000 0.321 1196 F C 0.134 176.017 175.800 0.138 0.000 1.089 1196 F CA -1.056 57.049 58.000 0.176 0.000 0.926 1196 F CB 1.916 40.971 39.000 0.092 0.000 1.168 1196 F HN 0.386 nan 8.300 nan 0.000 0.459 1197 S N -0.579 115.278 115.700 0.261 0.000 2.533 1197 S HA 0.122 4.605 4.470 0.022 0.000 0.282 1197 S C 0.847 175.553 174.600 0.177 0.000 1.304 1197 S CA 0.010 58.310 58.200 0.167 0.000 1.063 1197 S CB 0.960 64.225 63.200 0.108 0.000 0.881 1197 S HN 0.835 nan 8.310 nan 0.000 0.493 1198 T N -0.374 114.264 114.554 0.140 0.000 3.081 1198 T HA 0.236 4.599 4.350 0.022 0.000 0.250 1198 T C 0.518 175.272 174.700 0.091 0.000 1.100 1198 T CA -0.150 62.026 62.100 0.127 0.000 1.038 1198 T CB -0.493 68.445 68.868 0.116 0.000 0.962 1198 T HN 0.970 nan 8.240 nan 0.000 0.516 1199 R N -1.029 119.515 120.500 0.074 0.000 2.921 1199 R HA 0.601 4.954 4.340 0.022 0.000 0.268 1199 R C -1.726 174.601 176.300 0.045 0.000 1.008 1199 R CA -1.190 54.943 56.100 0.054 0.000 0.876 1199 R CB 0.118 30.439 30.300 0.034 0.000 1.395 1199 R HN 0.077 nan 8.270 nan 0.000 0.443 1200 L N 1.353 122.597 121.223 0.034 0.000 2.453 1200 L HA 0.427 4.781 4.340 0.022 0.000 0.272 1200 L C -0.799 176.080 176.870 0.014 0.000 1.182 1200 L CA 0.300 55.156 54.840 0.027 0.000 0.858 1200 L CB 0.500 42.572 42.059 0.022 0.000 1.120 1200 L HN 0.498 nan 8.230 nan 0.000 0.474 1201 I N 5.136 125.713 120.570 0.011 0.000 2.382 1201 I HA 0.294 4.477 4.170 0.022 0.000 0.285 1201 I C -0.139 175.976 176.117 -0.004 0.000 1.007 1201 I CA -0.582 60.718 61.300 -0.000 0.000 1.142 1201 I CB 1.182 39.182 38.000 -0.001 0.000 1.289 1201 I HN 0.624 nan 8.210 nan 0.000 0.453 1202 E N 4.456 124.652 120.200 -0.008 0.000 2.366 1202 E HA 0.370 4.733 4.350 0.022 0.000 0.266 1202 E C 0.101 176.691 176.600 -0.018 0.000 1.051 1202 E CA -0.521 55.873 56.400 -0.011 0.000 0.884 1202 E CB 1.369 31.062 29.700 -0.011 0.000 1.006 1202 E HN 0.681 nan 8.360 nan 0.000 0.417 1203 A N 1.503 124.312 122.820 -0.019 0.000 2.587 1203 A HA 0.279 4.613 4.320 0.022 0.000 0.235 1203 A C 1.307 178.866 177.584 -0.042 0.000 1.044 1203 A CA 0.931 52.951 52.037 -0.028 0.000 0.754 1203 A CB -0.476 18.509 19.000 -0.025 0.000 0.968 1203 A HN 0.850 nan 8.150 nan 0.000 0.509 1204 G N 0.917 109.681 108.800 -0.059 0.000 2.225 1204 G HA2 -0.256 3.717 3.960 0.022 0.000 0.254 1204 G HA3 -0.256 3.717 3.960 0.022 0.000 0.254 1204 G C 0.259 175.095 174.900 -0.106 0.000 0.988 1204 G CA 0.601 45.641 45.100 -0.099 0.000 0.625 1204 G HN 1.113 nan 8.290 nan 0.000 0.527 1205 E N 0.784 120.949 120.200 -0.057 0.000 2.354 1205 E HA 0.400 4.763 4.350 0.022 0.000 0.269 1205 E C 0.503 177.102 176.600 -0.001 0.000 1.036 1205 E CA -0.434 55.948 56.400 -0.031 0.000 0.876 1205 E CB 0.347 30.035 29.700 -0.019 0.000 1.009 1205 E HN 0.434 nan 8.360 nan 0.000 0.416 1206 Q N 3.632 123.459 119.800 0.046 0.000 2.327 1206 Q HA 0.208 4.561 4.340 0.022 0.000 0.254 1206 Q C -0.751 175.300 176.000 0.085 0.000 0.952 1206 Q CA -0.386 55.499 55.803 0.138 0.000 0.884 1206 Q CB 0.718 29.594 28.738 0.229 0.000 1.224 1206 Q HN 0.534 nan 8.270 nan 0.000 0.422 1207 L N 1.980 123.263 121.223 0.100 0.000 2.379 1207 L HA 0.744 5.097 4.340 0.022 0.000 0.269 1207 L C 0.428 177.335 176.870 0.062 0.000 1.084 1207 L CA -0.484 54.385 54.840 0.049 0.000 0.802 1207 L CB 1.521 43.600 42.059 0.034 0.000 1.175 1207 L HN 0.815 nan 8.230 nan 0.000 0.448 1208 G N 1.465 110.289 108.800 0.040 0.000 2.673 1208 G HA2 0.617 4.590 3.960 0.022 0.000 0.292 1208 G HA3 0.617 4.590 3.960 0.022 0.000 0.292 1208 G C -1.804 173.179 174.900 0.137 0.000 1.450 1208 G CA -0.478 44.659 45.100 0.061 0.000 0.837 1208 G HN 0.505 nan 8.290 nan 0.000 0.505 1209 F N -0.480 119.478 119.950 0.015 0.000 2.613 1209 F HA 0.738 5.279 4.527 0.022 0.000 0.310 1209 F C -1.132 174.780 175.800 0.186 0.000 1.085 1209 F CA -1.461 56.605 58.000 0.109 0.000 0.945 1209 F CB 2.067 41.161 39.000 0.157 0.000 1.298 1209 F HN 0.409 nan 8.300 nan 0.000 0.455 1210 D N 2.248 122.854 120.400 0.343 0.000 2.338 1210 D HA 0.096 4.749 4.640 0.022 0.000 0.255 1210 D C 0.699 177.342 176.300 0.572 0.000 1.237 1210 D CA 0.174 54.377 54.000 0.339 0.000 0.883 1210 D CB 0.239 41.237 40.800 0.329 0.000 1.087 1210 D HN 0.504 nan 8.370 nan 0.000 0.485 1211 Y N 3.338 123.823 120.300 0.309 0.000 2.128 1211 Y HA 0.041 4.604 4.550 0.021 0.000 0.284 1211 Y C 1.953 177.914 175.900 0.102 0.000 1.154 1211 Y CA 1.225 59.300 58.100 -0.042 0.000 1.149 1211 Y CB -0.781 37.269 38.460 -0.683 0.000 0.976 1211 Y HN 0.651 nan 8.280 nan 0.000 0.505 1212 G N -1.939 107.106 108.800 0.409 0.000 2.408 1212 G HA2 0.122 4.095 3.960 0.022 0.000 0.682 1212 G HA3 0.122 4.095 3.960 0.022 0.000 0.682 1212 G C 0.576 175.676 174.900 0.333 0.000 1.303 1212 G CA 0.383 45.672 45.100 0.316 0.000 0.966 1212 G HN 0.295 nan 8.290 nan 0.000 0.560 1213 E N -0.213 120.133 120.200 0.243 0.000 2.031 1213 E HA -0.125 4.239 4.350 0.022 0.000 0.193 1213 E C 2.448 179.139 176.600 0.152 0.000 0.994 1213 E CA 2.439 58.969 56.400 0.217 0.000 0.800 1213 E CB -0.485 29.305 29.700 0.149 0.000 0.752 1213 E HN 1.110 nan 8.360 nan 0.000 0.447 1214 R N -1.042 119.509 120.500 0.086 0.000 2.103 1214 R HA -0.120 4.233 4.340 0.022 0.000 0.242 1214 R C 2.214 178.505 176.300 -0.015 0.000 1.142 1214 R CA 2.073 58.185 56.100 0.021 0.000 0.960 1214 R CB -0.673 29.620 30.300 -0.013 0.000 0.858 1214 R HN 0.482 nan 8.270 nan 0.000 0.439 1215 F N -0.192 119.663 119.950 -0.159 0.000 2.051 1215 F HA -0.149 4.392 4.527 0.023 0.000 0.296 1215 F C 1.474 177.024 175.800 -0.418 0.000 1.122 1215 F CA 1.853 59.660 58.000 -0.323 0.000 1.201 1215 F CB -0.458 38.294 39.000 -0.413 0.000 0.978 1215 F HN 0.053 nan 8.300 nan 0.000 0.472 1216 W N 0.699 122.012 121.300 0.021 0.000 2.465 1216 W HA -0.100 4.573 4.660 0.021 0.000 0.268 1216 W C 1.773 178.184 176.519 -0.180 0.000 1.242 1216 W CA 0.960 58.200 57.345 -0.175 0.000 1.248 1216 W CB -0.485 28.732 29.460 -0.405 0.000 1.118 1216 W HN 0.035 nan 8.180 nan 0.000 0.587 1217 D N -0.443 119.976 120.400 0.032 0.000 2.347 1217 D HA -0.035 4.618 4.640 0.022 0.000 0.215 1217 D C 1.898 178.129 176.300 -0.115 0.000 0.976 1217 D CA 0.983 54.978 54.000 -0.007 0.000 0.884 1217 D CB 0.012 40.816 40.800 0.006 0.000 0.915 1217 D HN 0.154 nan 8.370 nan 0.000 0.526 1218 I N -0.260 120.165 120.570 -0.242 0.000 3.039 1218 I HA -0.004 4.179 4.170 0.022 0.000 0.270 1218 I C 1.584 177.432 176.117 -0.447 0.000 1.150 1218 I CA 0.304 61.416 61.300 -0.314 0.000 1.448 1218 I CB 0.319 38.110 38.000 -0.348 0.000 1.197 1218 I HN -0.198 nan 8.210 nan 0.000 0.450 1219 K N 1.052 121.032 120.400 -0.701 0.000 2.367 1219 K HA 0.223 4.556 4.320 0.022 0.000 0.194 1219 K C 1.720 177.851 176.600 -0.782 0.000 1.027 1219 K CA 0.458 56.159 56.287 -0.978 0.000 1.075 1219 K CB -0.154 31.491 32.500 -1.425 0.000 0.845 1219 K HN 0.248 nan 8.250 nan 0.000 0.529 1220 G N 2.620 111.242 108.800 -0.297 0.000 2.559 1220 G HA2 -0.220 3.754 3.960 0.022 0.000 0.216 1220 G HA3 -0.220 3.754 3.960 0.022 0.000 0.216 1220 G C 0.919 175.762 174.900 -0.095 0.000 1.126 1220 G CA 0.371 45.480 45.100 0.015 0.000 0.778 1220 G HN 0.380 nan 8.290 nan 0.000 0.543 1221 K N -0.540 119.737 120.400 -0.205 0.000 2.832 1221 K HA 0.524 4.857 4.320 0.022 0.000 0.211 1221 K C 0.426 176.911 176.600 -0.193 0.000 1.112 1221 K CA -0.393 55.805 56.287 -0.149 0.000 1.108 1221 K CB 0.418 32.851 32.500 -0.112 0.000 0.899 1221 K HN 0.203 nan 8.250 nan 0.000 0.464 1222 L N -0.087 120.952 121.223 -0.308 0.000 3.503 1222 L HA 0.373 4.726 4.340 0.022 0.000 0.327 1222 L C -1.319 175.512 176.870 -0.065 0.000 1.108 1222 L CA 0.028 54.721 54.840 -0.244 0.000 1.214 1222 L CB 0.926 42.760 42.059 -0.375 0.000 1.806 1222 L HN 0.287 nan 8.230 nan 0.000 0.610 1223 F N -1.975 118.001 119.950 0.044 0.000 2.765 1223 F HA 0.627 5.167 4.527 0.022 0.000 0.313 1223 F C -0.696 175.218 175.800 0.189 0.000 1.136 1223 F CA -0.836 57.215 58.000 0.084 0.000 0.952 1223 F CB -0.293 38.745 39.000 0.063 0.000 1.268 1223 F HN -0.097 nan 8.300 nan 0.000 0.441 1224 S N 0.573 116.543 115.700 0.450 0.000 2.654 1224 S HA 0.577 5.060 4.470 0.022 0.000 0.283 1224 S C -0.103 174.758 174.600 0.435 0.000 1.180 1224 S CA -0.631 57.783 58.200 0.357 0.000 1.021 1224 S CB 1.513 64.805 63.200 0.154 0.000 1.018 1224 S HN 1.347 nan 8.310 nan 0.000 0.532 1225 C N 1.594 121.015 119.300 0.203 0.000 2.679 1225 C HA 0.369 4.842 4.460 0.022 0.000 0.417 1225 C C 1.127 176.187 174.990 0.117 0.000 1.302 1225 C CA -0.155 58.968 59.018 0.175 0.000 1.973 1225 C CB -0.744 26.828 27.740 -0.282 0.000 2.715 1225 C HN 1.005 nan 8.230 nan 0.000 0.628 1226 R N 3.203 123.776 120.500 0.121 0.000 2.690 1226 R HA 0.149 4.502 4.340 0.022 0.000 0.419 1226 R C 1.277 177.554 176.300 -0.039 0.000 1.090 1226 R CA 0.138 56.254 56.100 0.027 0.000 1.064 1226 R CB -0.177 30.137 30.300 0.022 0.000 1.391 1226 R HN 0.973 nan 8.270 nan 0.000 0.586 1227 C N -1.487 117.754 119.300 -0.098 0.000 2.500 1227 C HA 0.198 4.671 4.460 0.022 0.000 0.273 1227 C C 1.547 176.371 174.990 -0.277 0.000 1.428 1227 C CA 0.340 59.186 59.018 -0.286 0.000 1.766 1227 C CB -0.900 26.494 27.740 -0.575 0.000 1.817 1227 C HN 0.681 nan 8.230 nan 0.000 0.543 1228 G N 1.413 110.119 108.800 -0.158 0.000 2.283 1228 G HA2 -0.221 3.752 3.960 0.022 0.000 0.280 1228 G HA3 -0.221 3.752 3.960 0.022 0.000 0.280 1228 G C 0.127 174.966 174.900 -0.102 0.000 1.029 1228 G CA 0.750 45.789 45.100 -0.101 0.000 0.840 1228 G HN 1.113 nan 8.290 nan 0.000 0.505 1229 S N -0.372 115.237 115.700 -0.152 0.000 2.562 1229 S HA 0.601 5.085 4.470 0.022 0.000 0.275 1229 S C -0.131 174.441 174.600 -0.047 0.000 1.281 1229 S CA -0.889 57.264 58.200 -0.078 0.000 1.045 1229 S CB 1.297 64.450 63.200 -0.079 0.000 0.962 1229 S HN 0.021 nan 8.310 nan 0.000 0.503 1230 P HA -0.028 nan 4.420 nan 0.000 0.221 1230 P C 0.127 177.411 177.300 -0.028 0.000 1.145 1230 P CA 1.222 64.311 63.100 -0.018 0.000 0.795 1230 P CB 0.121 31.819 31.700 -0.003 0.000 0.775 1231 K N -1.825 118.559 120.400 -0.026 0.000 2.455 1231 K HA 0.137 4.470 4.320 0.022 0.000 0.206 1231 K C 0.111 176.669 176.600 -0.069 0.000 1.027 1231 K CA -0.395 55.869 56.287 -0.037 0.000 1.113 1231 K CB -0.234 32.257 32.500 -0.015 0.000 0.850 1231 K HN 0.098 nan 8.250 nan 0.000 0.503 1232 C N 1.973 121.220 119.300 -0.088 0.000 2.465 1232 C HA -0.018 4.456 4.460 0.022 0.000 0.402 1232 C C 1.222 176.102 174.990 -0.185 0.000 1.448 1232 C CA 0.292 59.232 59.018 -0.130 0.000 1.589 1232 C CB -0.455 27.206 27.740 -0.130 0.000 2.535 1232 C HN 0.533 nan 8.230 nan 0.000 0.600 1233 R N 2.963 123.291 120.500 -0.287 0.000 2.468 1233 R HA 0.193 4.546 4.340 0.022 0.000 0.280 1233 R C 0.314 176.077 176.300 -0.894 0.000 0.963 1233 R CA 0.032 55.832 56.100 -0.500 0.000 1.083 1233 R CB -0.012 29.984 30.300 -0.506 0.000 1.200 1233 R HN 0.802 nan 8.270 nan 0.000 0.541 1234 H N -1.325 117.510 119.070 -0.391 0.000 2.904 1234 H HA 0.277 4.846 4.556 0.022 0.000 0.242 1234 H C 0.257 175.357 175.328 -0.380 0.000 1.193 1234 H CA -0.035 55.671 56.048 -0.570 0.000 0.946 1234 H CB 0.726 29.636 29.762 -1.419 0.000 2.135 1234 H HN 0.213 nan 8.280 nan 0.000 0.652 1235 S N 0.000 115.600 115.700 -0.166 0.000 2.498 1235 S HA 0.000 4.483 4.470 0.022 0.000 0.327 1235 S CA 0.000 58.151 58.200 -0.082 0.000 1.107 1235 S CB 0.000 63.155 63.200 -0.076 0.000 0.593 1235 S HN 0.000 nan 8.310 nan 0.000 0.517